SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU 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 79 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: 400 n_atoms_counter: 400 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((((((..................))))..((((((.....)))))).)))))))._ nucl1: 28, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 27, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 26, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 25, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 56, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 55, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 54, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 53, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 24, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 23, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 22, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 21, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 20, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 19, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 18, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 79.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU 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 79 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: 400 n_atoms_counter: 400 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((((((..................))))..((((((.....)))))).)))))))._ nucl1: 28, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 27, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 26, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 25, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 56, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 55, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 54, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 53, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 24, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 23, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 22, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 21, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 20, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 19, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 18, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 79.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU 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 79 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: 400 n_atoms_counter: 400 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((((((..................))))..((((((.....)))))).)))))))._ nucl1: 28, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 27, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 26, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 25, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 56, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 55, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 54, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 53, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 24, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 23, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 22, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 21, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 20, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 19, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 18, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 79.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU 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 79 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: 400 n_atoms_counter: 400 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((((((..................))))..((((((.....)))))).)))))))._ nucl1: 28, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 27, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 26, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 25, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 56, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 55, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 54, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 53, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 24, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 23, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 22, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 21, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 20, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 19, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 18, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 79.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU 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 79 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: 400 n_atoms_counter: 400 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((((((..................))))..((((((.....)))))).)))))))._ nucl1: 28, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 27, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 26, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 25, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 56, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 55, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 54, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 53, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 24, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 23, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 22, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 21, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 20, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 19, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 18, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 79.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU 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 79 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: 400 n_atoms_counter: 400 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((((((..................))))..((((((.....)))))).)))))))._ nucl1: 28, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 27, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 26, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 25, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 56, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 55, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 54, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 53, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 24, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 23, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 22, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 21, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 20, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 19, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 18, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 79.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU 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 79 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: 400 n_atoms_counter: 400 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((((((..................))))..((((((.....)))))).)))))))._ nucl1: 28, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 27, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 26, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 25, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 56, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 55, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 54, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 53, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 24, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 23, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 22, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 21, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 20, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 19, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 18, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 79.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU 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 79 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: 400 n_atoms_counter: 400 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((((((..................))))..((((((.....)))))).)))))))._ nucl1: 28, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 27, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 26, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 25, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 56, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 55, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 54, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 53, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 24, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 23, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 22, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 21, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 20, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 19, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 18, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 79.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU 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 79 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: 400 n_atoms_counter: 400 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((((((..................))))..((((((.....)))))).)))))))._ nucl1: 28, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 27, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 26, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 25, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 56, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 55, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 54, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 53, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 24, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 23, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 22, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 21, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 20, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 19, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 18, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 79.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh5-29134a7a/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUGUCGUCUUCGGGUGGGGGGGGUGGUAGGAAGGCUCAGUGAUAGGCACUGACACGACACU 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 79 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: 400 n_atoms_counter: 400 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((((((..................))))..((((((.....)))))).)))))))._ nucl1: 28, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 27, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 26, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 25, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 56, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 55, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 54, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 53, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 24, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 23, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 22, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 21, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 20, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 19, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 18, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 79.000000 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: -321.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969156 (E_RNA) where: Base-Base interactions energy: -14.213 where: short stacking energy: -14.213 Base-Backbone interact. energy: -0.000 local terms energy: -307.756101 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -321.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969156 (E_RNA) where: Base-Base interactions energy: -14.213 where: short stacking energy: -14.213 Base-Backbone interact. energy: -0.000 local terms energy: -307.756101 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -321.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969156 (E_RNA) where: Base-Base interactions energy: -14.213 where: short stacking energy: -14.213 Base-Backbone interact. energy: -0.000 local terms energy: -307.756101 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -321.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969156 (E_RNA) where: Base-Base interactions energy: -14.213 where: short stacking energy: -14.213 Base-Backbone interact. energy: -0.000 local terms energy: -307.756101 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -321.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969156 (E_RNA) where: Base-Base interactions energy: -14.213 where: short stacking energy: -14.213 Base-Backbone interact. energy: -0.000 local terms energy: -307.756101 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -321.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969156 (E_RNA) where: Base-Base interactions energy: -14.213 where: short stacking energy: -14.213 Base-Backbone interact. energy: -0.000 local terms energy: -307.756101 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -321.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969156 (E_RNA) where: Base-Base interactions energy: -14.213 where: short stacking energy: -14.213 Base-Backbone interact. energy: -0.000 local terms energy: -307.756101 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -321.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969156 (E_RNA) where: Base-Base interactions energy: -14.213 where: short stacking energy: -14.213 Base-Backbone interact. energy: -0.000 local terms energy: -307.756101 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -321.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969156 (E_RNA) where: Base-Base interactions energy: -14.213 where: short stacking energy: -14.213 Base-Backbone interact. energy: -0.000 local terms energy: -307.756101 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -321.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969156 (E_RNA) where: Base-Base interactions energy: -14.213 where: short stacking energy: -14.213 Base-Backbone interact. energy: -0.000 local terms energy: -307.756101 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -506.548952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.548952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.548952 (E_RNA) where: Base-Base interactions energy: -258.908 where: short stacking energy: -210.131 Base-Backbone interact. energy: -0.416 local terms energy: -247.224284 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -427.451729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.451729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.451729 (E_RNA) where: Base-Base interactions energy: -187.415 where: short stacking energy: -187.126 Base-Backbone interact. energy: -0.178 local terms energy: -239.858377 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -383.090628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.090628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.090628 (E_RNA) where: Base-Base interactions energy: -178.648 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.476 local terms energy: -203.966373 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -362.786595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.786595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.786595 (E_RNA) where: Base-Base interactions energy: -162.495 where: short stacking energy: -154.599 Base-Backbone interact. energy: -1.891 local terms energy: -198.400563 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -332.081295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.081295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.081295 (E_RNA) where: Base-Base interactions energy: -151.745 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.060 local terms energy: -180.275626 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -351.053233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.053233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.053233 (E_RNA) where: Base-Base interactions energy: -178.143 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.411 local terms energy: -172.499130 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -324.063296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.063296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.063296 (E_RNA) where: Base-Base interactions energy: -17.502 where: short stacking energy: -17.502 Base-Backbone interact. energy: -0.000 local terms energy: -306.561664 where: bonds (distance) C4'-P energy: -76.523 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -66.238 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -323.744372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.744372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.744372 (E_RNA) where: Base-Base interactions energy: -17.503 where: short stacking energy: -17.503 Base-Backbone interact. energy: -0.000 local terms energy: -306.241154 where: bonds (distance) C4'-P energy: -76.167 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -66.191 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -325.635115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.635115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.635115 (E_RNA) where: Base-Base interactions energy: -19.414 where: short stacking energy: -19.414 Base-Backbone interact. energy: -0.000 local terms energy: -306.220572 where: bonds (distance) C4'-P energy: -76.167 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -66.191 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -325.636713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.636713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.636713 (E_RNA) where: Base-Base interactions energy: -19.416 where: short stacking energy: -19.416 Base-Backbone interact. energy: -0.000 local terms energy: -306.220572 where: bonds (distance) C4'-P energy: -76.167 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -66.191 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -579.916227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916227 (E_RNA) where: Base-Base interactions energy: -325.907 where: short stacking energy: -199.994 Base-Backbone interact. energy: -1.083 local terms energy: -252.926317 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -452.800887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.800887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.800887 (E_RNA) where: Base-Base interactions energy: -211.865 where: short stacking energy: -204.022 Base-Backbone interact. energy: 0.721 local terms energy: -241.656824 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -414.463929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.463929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.663929 (E_RNA) where: Base-Base interactions energy: -202.364 where: short stacking energy: -155.148 Base-Backbone interact. energy: 1.753 local terms energy: -212.053106 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -400.924861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.924861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.524861 (E_RNA) where: Base-Base interactions energy: -195.244 where: short stacking energy: -142.372 Base-Backbone interact. energy: -1.035 local terms energy: -199.245733 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -24.758 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -332.317644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.317644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.317644 (E_RNA) where: Base-Base interactions energy: -151.330 where: short stacking energy: -134.709 Base-Backbone interact. energy: -1.374 local terms energy: -179.613515 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -387.913302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.913302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.913302 (E_RNA) where: Base-Base interactions energy: -197.375 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.790 local terms energy: -189.747939 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -356.973012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.973012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.973012 (E_RNA) where: Base-Base interactions energy: -169.794 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.408 local terms energy: -186.770991 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -297.356051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.356051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.356051 (E_RNA) where: Base-Base interactions energy: -121.609 where: short stacking energy: -96.946 Base-Backbone interact. energy: 4.185 local terms energy: -170.932374 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -300.376375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.376375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.176375 (E_RNA) where: Base-Base interactions energy: -145.823 where: short stacking energy: -99.976 Base-Backbone interact. energy: -0.910 local terms energy: -128.443699 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -227.183815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.183815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.583815 (E_RNA) where: Base-Base interactions energy: -77.529 where: short stacking energy: -60.274 Base-Backbone interact. energy: -0.549 local terms energy: -145.505852 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: 8.397 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -596.425038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425038 (E_RNA) where: Base-Base interactions energy: -351.591 where: short stacking energy: -204.264 Base-Backbone interact. energy: -1.283 local terms energy: -243.550249 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -527.083875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.083875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.083875 (E_RNA) where: Base-Base interactions energy: -313.059 where: short stacking energy: -187.249 Base-Backbone interact. energy: -0.928 local terms energy: -213.096906 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -497.667431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.667431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.267431 (E_RNA) where: Base-Base interactions energy: -267.228 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.431 local terms energy: -215.608288 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -418.242386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.242386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.242386 (E_RNA) where: Base-Base interactions energy: -225.504 where: short stacking energy: -136.535 Base-Backbone interact. energy: -1.757 local terms energy: -190.981018 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -411.189824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.189824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.189824 (E_RNA) where: Base-Base interactions energy: -215.255 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.549 local terms energy: -195.385331 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -335.221473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.221473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.021473 (E_RNA) where: Base-Base interactions energy: -151.589 where: short stacking energy: -114.219 Base-Backbone interact. energy: -0.752 local terms energy: -175.680992 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -400.169769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.169769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.169769 (E_RNA) where: Base-Base interactions energy: -225.672 where: short stacking energy: -128.459 Base-Backbone interact. energy: 0.884 local terms energy: -175.381341 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -354.631303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.631303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.431303 (E_RNA) where: Base-Base interactions energy: -156.105 where: short stacking energy: -100.110 Base-Backbone interact. energy: -0.693 local terms energy: -154.633542 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -411.668025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.668025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.868025 (E_RNA) where: Base-Base interactions energy: -215.605 where: short stacking energy: -108.179 Base-Backbone interact. energy: -1.000 local terms energy: -130.263380 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -257.026636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.026636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.626636 (E_RNA) where: Base-Base interactions energy: -105.064 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.973 local terms energy: -136.590301 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: 4.038 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -652.833701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.833701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.833701 (E_RNA) where: Base-Base interactions energy: -397.477 where: short stacking energy: -222.187 Base-Backbone interact. energy: -1.400 local terms energy: -253.957288 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -532.588784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.588784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188784 (E_RNA) where: Base-Base interactions energy: -297.475 where: short stacking energy: -189.345 Base-Backbone interact. energy: 3.085 local terms energy: -223.798873 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -540.707689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.707689 (E_RNA) where: Base-Base interactions energy: -331.138 where: short stacking energy: -200.816 Base-Backbone interact. energy: -0.448 local terms energy: -209.121858 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -465.000039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.000039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.000039 (E_RNA) where: Base-Base interactions energy: -236.971 where: short stacking energy: -173.625 Base-Backbone interact. energy: 1.815 local terms energy: -229.843318 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -446.030562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.030562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.030562 (E_RNA) where: Base-Base interactions energy: -255.700 where: short stacking energy: -152.612 Base-Backbone interact. energy: 1.171 local terms energy: -191.501356 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -363.825827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.825827 (E_RNA) where: Base-Base interactions energy: -174.642 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.558 local terms energy: -179.625612 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -426.238836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.238836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.238836 (E_RNA) where: Base-Base interactions energy: -252.788 where: short stacking energy: -137.812 Base-Backbone interact. energy: -0.780 local terms energy: -172.670969 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -503.319760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.319760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.519760 (E_RNA) where: Base-Base interactions energy: -267.402 where: short stacking energy: -148.258 Base-Backbone interact. energy: -0.886 local terms energy: -170.232313 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -410.025150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.025150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.825150 (E_RNA) where: Base-Base interactions energy: -200.160 where: short stacking energy: -117.205 Base-Backbone interact. energy: -0.921 local terms energy: -165.743732 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -277.917967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.917967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.117967 (E_RNA) where: Base-Base interactions energy: -104.457 where: short stacking energy: -75.557 Base-Backbone interact. energy: -2.120 local terms energy: -160.540347 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: 5.142 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -662.993518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.993518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.993518 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -236.670 Base-Backbone interact. energy: -1.196 local terms energy: -250.558590 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -584.549366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.549366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749366 (E_RNA) where: Base-Base interactions energy: -336.036 where: short stacking energy: -206.155 Base-Backbone interact. energy: -0.951 local terms energy: -227.762812 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: -19.800 (S_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: 6 Temperature: 1.000000 Total energy: -591.922415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.922415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.122415 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -201.468 Base-Backbone interact. energy: 0.098 local terms energy: -215.773280 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -434.328924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.328924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.328924 (E_RNA) where: Base-Base interactions energy: -218.431 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.965 local terms energy: -214.932712 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -450.175713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.175713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.775713 (E_RNA) where: Base-Base interactions energy: -233.095 where: short stacking energy: -135.827 Base-Backbone interact. energy: -2.578 local terms energy: -200.102799 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -404.502299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.502299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.302299 (E_RNA) where: Base-Base interactions energy: -198.921 where: short stacking energy: -117.809 Base-Backbone interact. energy: -0.453 local terms energy: -179.927723 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -525.577558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.577558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.977558 (E_RNA) where: Base-Base interactions energy: -275.991 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.286 local terms energy: -182.701195 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -433.510320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.510320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.910320 (E_RNA) where: Base-Base interactions energy: -262.359 where: short stacking energy: -135.950 Base-Backbone interact. energy: 1.621 local terms energy: -169.172469 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -399.053318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.053318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.653318 (E_RNA) where: Base-Base interactions energy: -205.761 where: short stacking energy: -121.837 Base-Backbone interact. energy: -1.890 local terms energy: -150.002093 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -275.042204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.042204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.442204 (E_RNA) where: Base-Base interactions energy: -120.008 where: short stacking energy: -82.505 Base-Backbone interact. energy: -1.342 local terms energy: -141.092114 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -675.744687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.744687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.744687 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -217.790 Base-Backbone interact. energy: -2.770 local terms energy: -255.694759 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -640.399147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.399147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.399147 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -220.589 Base-Backbone interact. energy: -1.084 local terms energy: -249.687697 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -578.127081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.127081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.327081 (E_RNA) where: Base-Base interactions energy: -324.887 where: short stacking energy: -194.936 Base-Backbone interact. energy: -0.479 local terms energy: -223.961420 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -489.663168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.663168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.663168 (E_RNA) where: Base-Base interactions energy: -276.986 where: short stacking energy: -146.266 Base-Backbone interact. energy: -1.601 local terms energy: -184.075677 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -486.635570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.635570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.235570 (E_RNA) where: Base-Base interactions energy: -284.085 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.487 local terms energy: -187.664065 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -552.630964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.630964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.830964 (E_RNA) where: Base-Base interactions energy: -299.280 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.285 local terms energy: -179.266144 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -387.454021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.454021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.254021 (E_RNA) where: Base-Base interactions energy: -195.660 where: short stacking energy: -112.382 Base-Backbone interact. energy: -1.905 local terms energy: -173.688759 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -456.665016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.665016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.665016 (E_RNA) where: Base-Base interactions energy: -282.561 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.676 local terms energy: -173.428863 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -382.092781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.092781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.892781 (E_RNA) where: Base-Base interactions energy: -180.733 where: short stacking energy: -101.394 Base-Backbone interact. energy: -1.200 local terms energy: -156.959836 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.619475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.619475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.419475 (E_RNA) where: Base-Base interactions energy: -175.586 where: short stacking energy: -105.718 Base-Backbone interact. energy: -0.311 local terms energy: -171.522998 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -690.216940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.216940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.216940 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -212.276 Base-Backbone interact. energy: -0.598 local terms energy: -241.028794 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -654.000859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.000859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.000859 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -201.647 Base-Backbone interact. energy: 0.284 local terms energy: -242.825482 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -586.371790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.371790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.371790 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -200.732 Base-Backbone interact. energy: -0.121 local terms energy: -222.448677 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -531.237416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.237416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.637416 (E_RNA) where: Base-Base interactions energy: -287.755 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.806 local terms energy: -212.076701 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -608.261627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.261627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.061627 (E_RNA) where: Base-Base interactions energy: -325.636 where: short stacking energy: -180.256 Base-Backbone interact. energy: -1.354 local terms energy: -202.071068 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -511.897471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.897471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.297471 (E_RNA) where: Base-Base interactions energy: -279.444 where: short stacking energy: -150.705 Base-Backbone interact. energy: 0.338 local terms energy: -202.192039 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -539.041715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.041715 (E_RNA) where: Base-Base interactions energy: -337.867 where: short stacking energy: -167.548 Base-Backbone interact. energy: -1.970 local terms energy: -199.205231 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -409.872234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.872234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.872234 (E_RNA) where: Base-Base interactions energy: -197.069 where: short stacking energy: -102.720 Base-Backbone interact. energy: -2.513 local terms energy: -183.290064 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -407.718797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.718797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.318797 (E_RNA) where: Base-Base interactions energy: -195.661 where: short stacking energy: -104.326 Base-Backbone interact. energy: -3.023 local terms energy: -158.634908 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -388.188011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.188011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.988011 (E_RNA) where: Base-Base interactions energy: -185.198 where: short stacking energy: -98.748 Base-Backbone interact. energy: -1.110 local terms energy: -158.680171 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -714.850268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.850268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.850268 (E_RNA) where: Base-Base interactions energy: -465.858 where: short stacking energy: -244.652 Base-Backbone interact. energy: 0.591 local terms energy: -249.583163 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -648.395154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.395154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.395154 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -227.737 Base-Backbone interact. energy: -1.874 local terms energy: -234.007400 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -566.297482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497482 (E_RNA) where: Base-Base interactions energy: -321.901 where: short stacking energy: -191.561 Base-Backbone interact. energy: 1.077 local terms energy: -216.673446 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -632.267061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.267061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267061 (E_RNA) where: Base-Base interactions energy: -350.392 where: short stacking energy: -188.597 Base-Backbone interact. energy: -0.666 local terms energy: -209.209279 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -527.404010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.404010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.804010 (E_RNA) where: Base-Base interactions energy: -326.486 where: short stacking energy: -173.730 Base-Backbone interact. energy: 0.154 local terms energy: -179.471621 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -540.067210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.067210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.067210 (E_RNA) where: Base-Base interactions energy: -313.540 where: short stacking energy: -161.371 Base-Backbone interact. energy: -1.006 local terms energy: -225.521093 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -476.709152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.709152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.709152 (E_RNA) where: Base-Base interactions energy: -269.887 where: short stacking energy: -128.531 Base-Backbone interact. energy: 1.664 local terms energy: -181.485944 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -469.517723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.517723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.917723 (E_RNA) where: Base-Base interactions energy: -228.182 where: short stacking energy: -111.538 Base-Backbone interact. energy: -2.025 local terms energy: -172.710569 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -363.340218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.340218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.140218 (E_RNA) where: Base-Base interactions energy: -182.535 where: short stacking energy: -112.657 Base-Backbone interact. energy: -0.752 local terms energy: -163.853218 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -429.934406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.934406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.134406 (E_RNA) where: Base-Base interactions energy: -212.981 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.752 local terms energy: -151.402130 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -696.610250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.610250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.610250 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -249.803 Base-Backbone interact. energy: -2.800 local terms energy: -254.742971 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -70.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -671.020538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.020538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.020538 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -212.624 Base-Backbone interact. energy: -0.736 local terms energy: -226.318349 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -674.131957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.131957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731957 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -195.990 Base-Backbone interact. energy: -1.113 local terms energy: -228.875944 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -597.635133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835133 (E_RNA) where: Base-Base interactions energy: -357.063 where: short stacking energy: -160.785 Base-Backbone interact. energy: 1.537 local terms energy: -213.308689 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -542.828697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.828697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.028697 (E_RNA) where: Base-Base interactions energy: -327.768 where: short stacking energy: -185.027 Base-Backbone interact. energy: -1.357 local terms energy: -211.903461 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -43.007 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -571.515168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.915168 (E_RNA) where: Base-Base interactions energy: -323.879 where: short stacking energy: -158.681 Base-Backbone interact. energy: 4.486 local terms energy: -212.522278 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -515.537970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.537970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.537970 (E_RNA) where: Base-Base interactions energy: -269.426 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.192 local terms energy: -173.919680 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -454.995718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.995718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.395718 (E_RNA) where: Base-Base interactions energy: -248.275 where: short stacking energy: -129.721 Base-Backbone interact. energy: -0.370 local terms energy: -175.751463 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -424.524168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.524168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.124168 (E_RNA) where: Base-Base interactions energy: -216.076 where: short stacking energy: -105.600 Base-Backbone interact. energy: -1.615 local terms energy: -156.432903 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -374.528484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.528484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.928484 (E_RNA) where: Base-Base interactions energy: -187.798 where: short stacking energy: -118.564 Base-Backbone interact. energy: 2.622 local terms energy: -167.751752 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -697.977151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.977151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.977151 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -248.761 Base-Backbone interact. energy: -1.864 local terms energy: -259.882401 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -71.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -711.715343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.715343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.115343 (E_RNA) where: Base-Base interactions energy: -378.999 where: short stacking energy: -220.154 Base-Backbone interact. energy: -0.662 local terms energy: -247.454325 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -665.762524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.762524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.362524 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -175.760 Base-Backbone interact. energy: -1.011 local terms energy: -236.027686 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -45.991 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: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -632.346843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.346843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.146843 (E_RNA) where: Base-Base interactions energy: -362.707 where: short stacking energy: -156.608 Base-Backbone interact. energy: -1.744 local terms energy: -233.695404 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -533.877119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.877119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.077119 (E_RNA) where: Base-Base interactions energy: -320.776 where: short stacking energy: -180.149 Base-Backbone interact. energy: -1.412 local terms energy: -209.889076 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -36.086 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: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -583.566624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.966624 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.414 local terms energy: -216.345599 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -523.609929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.609929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.209929 (E_RNA) where: Base-Base interactions energy: -272.181 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.318 local terms energy: -182.710405 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -426.937914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.937914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.737914 (E_RNA) where: Base-Base interactions energy: -234.366 where: short stacking energy: -113.347 Base-Backbone interact. energy: -1.355 local terms energy: -148.017217 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -476.752275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.752275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.952275 (E_RNA) where: Base-Base interactions energy: -261.473 where: short stacking energy: -143.567 Base-Backbone interact. energy: -1.418 local terms energy: -167.061359 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -358.404267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.404267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.204267 (E_RNA) where: Base-Base interactions energy: -190.766 where: short stacking energy: -93.050 Base-Backbone interact. energy: -0.029 local terms energy: -124.409123 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -729.927111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.327111 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -227.023 Base-Backbone interact. energy: -0.248 local terms energy: -245.291901 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -699.905850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.905850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.905850 (E_RNA) where: Base-Base interactions energy: -444.109 where: short stacking energy: -245.234 Base-Backbone interact. energy: -2.672 local terms energy: -253.124723 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -674.007889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.007889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.807889 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -206.474 Base-Backbone interact. energy: 0.878 local terms energy: -215.486617 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -638.561881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.561881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.361881 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -207.868 Base-Backbone interact. energy: -0.474 local terms energy: -208.429882 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -628.952574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.952574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.352574 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -178.633 Base-Backbone interact. energy: 1.721 local terms energy: -215.009365 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -515.406373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.406373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.606373 (E_RNA) where: Base-Base interactions energy: -307.950 where: short stacking energy: -169.316 Base-Backbone interact. energy: -1.097 local terms energy: -204.559443 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -36.080 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -534.918686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.918686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.918686 (E_RNA) where: Base-Base interactions energy: -281.050 where: short stacking energy: -156.939 Base-Backbone interact. energy: 6.461 local terms energy: -188.329155 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -480.843485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.843485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.643485 (E_RNA) where: Base-Base interactions energy: -266.833 where: short stacking energy: -140.242 Base-Backbone interact. energy: 0.022 local terms energy: -170.832608 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -502.563758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.563758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.763758 (E_RNA) where: Base-Base interactions energy: -274.842 where: short stacking energy: -131.989 Base-Backbone interact. energy: -1.071 local terms energy: -161.850143 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -440.560174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.560174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.760174 (E_RNA) where: Base-Base interactions energy: -230.917 where: short stacking energy: -93.283 Base-Backbone interact. energy: 4.385 local terms energy: -158.227289 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -732.078088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.078088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.678088 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -234.625 Base-Backbone interact. energy: 0.180 local terms energy: -246.464632 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -58.719 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -767.816227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.816227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.416227 (E_RNA) where: Base-Base interactions energy: -470.057 where: short stacking energy: -233.394 Base-Backbone interact. energy: -0.656 local terms energy: -255.703518 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -684.293754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.293754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.293754 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -225.404 Base-Backbone interact. energy: -0.141 local terms energy: -242.183198 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -671.449710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.449710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.049710 (E_RNA) where: Base-Base interactions energy: -429.967 where: short stacking energy: -212.667 Base-Backbone interact. energy: -2.365 local terms energy: -224.717594 where: bonds (distance) C4'-P energy: -56.308 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -641.671320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.671320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.871320 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -189.397 Base-Backbone interact. energy: -0.465 local terms energy: -214.638768 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -546.912152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.912152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.112152 (E_RNA) where: Base-Base interactions energy: -287.628 where: short stacking energy: -146.353 Base-Backbone interact. energy: -1.660 local terms energy: -183.823958 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -473.264456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.264456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.264456 (E_RNA) where: Base-Base interactions energy: -285.269 where: short stacking energy: -145.877 Base-Backbone interact. energy: 4.871 local terms energy: -192.866739 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -522.863029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.863029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.263029 (E_RNA) where: Base-Base interactions energy: -274.614 where: short stacking energy: -149.538 Base-Backbone interact. energy: -1.435 local terms energy: -180.214074 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -444.808635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.808635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.408635 (E_RNA) where: Base-Base interactions energy: -240.160 where: short stacking energy: -128.204 Base-Backbone interact. energy: -0.148 local terms energy: -163.100946 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -482.446488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.446488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.046488 (E_RNA) where: Base-Base interactions energy: -246.809 where: short stacking energy: -108.393 Base-Backbone interact. energy: -1.265 local terms energy: -174.972281 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: -59.400 (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: 14 Temperature: 0.900000 Total energy: -802.432035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.432035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.032035 (E_RNA) where: Base-Base interactions energy: -482.045 where: short stacking energy: -225.855 Base-Backbone interact. energy: -2.172 local terms energy: -267.815954 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -737.333090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.333090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.933090 (E_RNA) where: Base-Base interactions energy: -404.300 where: short stacking energy: -248.933 Base-Backbone interact. energy: -0.190 local terms energy: -246.443274 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -679.275593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.275593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.275593 (E_RNA) where: Base-Base interactions energy: -436.004 where: short stacking energy: -238.656 Base-Backbone interact. energy: -3.201 local terms energy: -240.070356 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -676.188801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.188801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.588801 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -209.269 Base-Backbone interact. energy: -1.855 local terms energy: -222.356014 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -632.831431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.831431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631431 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -200.538 Base-Backbone interact. energy: -0.542 local terms energy: -206.351572 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -596.594346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.594346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794346 (E_RNA) where: Base-Base interactions energy: -315.530 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.858 local terms energy: -206.406740 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -551.939007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.139007 (E_RNA) where: Base-Base interactions energy: -312.113 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.513 local terms energy: -165.513012 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -490.234598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.234598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.234598 (E_RNA) where: Base-Base interactions energy: -305.366 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.112 local terms energy: -184.756861 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -438.769771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.769771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.569771 (E_RNA) where: Base-Base interactions energy: -227.425 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.936 local terms energy: -167.208410 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -479.626526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.626526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.426526 (E_RNA) where: Base-Base interactions energy: -251.043 where: short stacking energy: -103.457 Base-Backbone interact. energy: 1.752 local terms energy: -160.135879 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -826.115694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.115694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.715694 (E_RNA) where: Base-Base interactions energy: -507.920 where: short stacking energy: -229.934 Base-Backbone interact. energy: 0.860 local terms energy: -268.655832 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -66.392 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -756.966041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.966041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.766041 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -230.111 Base-Backbone interact. energy: -1.077 local terms energy: -259.611994 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -61.797 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -663.181719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.181719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.181719 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -222.818 Base-Backbone interact. energy: -0.921 local terms energy: -243.486807 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -676.804545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.804545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.004545 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -202.047 Base-Backbone interact. energy: -1.964 local terms energy: -225.240244 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -634.712935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.712935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512935 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -190.380 Base-Backbone interact. energy: -0.880 local terms energy: -218.719750 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -610.584526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.584526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184526 (E_RNA) where: Base-Base interactions energy: -339.521 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.795 local terms energy: -192.868164 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -607.376357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.376357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.776357 (E_RNA) where: Base-Base interactions energy: -316.847 where: short stacking energy: -139.022 Base-Backbone interact. energy: -0.845 local terms energy: -205.084497 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -484.626520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.626520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.626520 (E_RNA) where: Base-Base interactions energy: -288.840 where: short stacking energy: -165.613 Base-Backbone interact. energy: -2.220 local terms energy: -193.565976 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -415.630731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.630731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.430731 (E_RNA) where: Base-Base interactions energy: -185.595 where: short stacking energy: -114.828 Base-Backbone interact. energy: -1.266 local terms energy: -185.569794 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -514.250425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.250425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.850425 (E_RNA) where: Base-Base interactions energy: -283.801 where: short stacking energy: -125.436 Base-Backbone interact. energy: -1.345 local terms energy: -160.703999 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -836.593656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.593656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.593656 (E_RNA) where: Base-Base interactions energy: -506.420 where: short stacking energy: -242.034 Base-Backbone interact. energy: -2.025 local terms energy: -274.148774 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -68.869 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -753.883454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.883454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.283454 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -235.010 Base-Backbone interact. energy: -0.620 local terms energy: -248.087484 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -704.173793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.173793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.173793 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -220.582 Base-Backbone interact. energy: -1.546 local terms energy: -245.055109 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -54.262 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -633.943691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.943691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.943691 (E_RNA) where: Base-Base interactions energy: -400.776 where: short stacking energy: -206.485 Base-Backbone interact. energy: -2.254 local terms energy: -230.913975 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -647.414304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.414304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.214304 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -174.976 Base-Backbone interact. energy: -2.446 local terms energy: -192.209981 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -622.200736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.200736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000736 (E_RNA) where: Base-Base interactions energy: -368.426 where: short stacking energy: -199.097 Base-Backbone interact. energy: -0.302 local terms energy: -210.272583 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -638.897794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.897794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.697794 (E_RNA) where: Base-Base interactions energy: -340.968 where: short stacking energy: -165.480 Base-Backbone interact. energy: 0.621 local terms energy: -210.351147 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -595.185893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.185893 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -186.847 Base-Backbone interact. energy: 0.274 local terms energy: -216.311139 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -571.834377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.834377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.434377 (E_RNA) where: Base-Base interactions energy: -311.335 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.919 local terms energy: -182.180631 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -388.538483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.538483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.338483 (E_RNA) where: Base-Base interactions energy: -187.731 where: short stacking energy: -103.163 Base-Backbone interact. energy: -0.689 local terms energy: -147.918545 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -806.945493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.945493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.945493 (E_RNA) where: Base-Base interactions energy: -506.020 where: short stacking energy: -229.301 Base-Backbone interact. energy: -1.385 local terms energy: -245.540629 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -63.310 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -752.520001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.520001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.720001 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -228.159 Base-Backbone interact. energy: -0.415 local terms energy: -259.361398 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -57.974 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -714.656866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.656866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.856866 (E_RNA) where: Base-Base interactions energy: -462.435 where: short stacking energy: -222.310 Base-Backbone interact. energy: -0.034 local terms energy: -223.387663 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -718.345197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.345197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.745197 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -208.060 Base-Backbone interact. energy: -0.961 local terms energy: -230.442381 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -565.366283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.366283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.366283 (E_RNA) where: Base-Base interactions energy: -353.629 where: short stacking energy: -183.462 Base-Backbone interact. energy: -1.035 local terms energy: -210.701717 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -663.448206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.448206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048206 (E_RNA) where: Base-Base interactions energy: -363.555 where: short stacking energy: -162.579 Base-Backbone interact. energy: -1.679 local terms energy: -211.813765 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -613.664273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.664273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.464273 (E_RNA) where: Base-Base interactions energy: -373.390 where: short stacking energy: -182.368 Base-Backbone interact. energy: -0.513 local terms energy: -196.561011 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -584.561723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.961723 (E_RNA) where: Base-Base interactions energy: -326.863 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.785 local terms energy: -181.312819 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -542.790322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.790322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.790322 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.155 local terms energy: -158.087049 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -470.955974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.955974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.755974 (E_RNA) where: Base-Base interactions energy: -217.543 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.337 local terms energy: -182.875383 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -796.115070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.115070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.515070 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -233.816 Base-Backbone interact. energy: -1.190 local terms energy: -266.878073 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -778.409931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.409931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.209931 (E_RNA) where: Base-Base interactions energy: -476.647 where: short stacking energy: -229.862 Base-Backbone interact. energy: -1.320 local terms energy: -257.243324 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -784.132063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.132063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.332063 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -195.758 Base-Backbone interact. energy: 0.265 local terms energy: -241.874058 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -684.314308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.314308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.914308 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -217.893 Base-Backbone interact. energy: -0.816 local terms energy: -233.439756 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -719.180415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.180415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.580415 (E_RNA) where: Base-Base interactions energy: -387.096 where: short stacking energy: -199.234 Base-Backbone interact. energy: -1.676 local terms energy: -236.808467 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -568.818734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.818734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.818734 (E_RNA) where: Base-Base interactions energy: -346.511 where: short stacking energy: -180.758 Base-Backbone interact. energy: -2.369 local terms energy: -219.938932 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -684.522512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.522512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122512 (E_RNA) where: Base-Base interactions energy: -379.713 where: short stacking energy: -176.888 Base-Backbone interact. energy: -0.565 local terms energy: -217.844153 where: bonds (distance) C4'-P energy: -57.563 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -596.026415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.026415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626415 (E_RNA) where: Base-Base interactions energy: -370.517 where: short stacking energy: -161.599 Base-Backbone interact. energy: -3.065 local terms energy: -181.043611 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -497.809508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.809508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.609508 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -142.947 Base-Backbone interact. energy: -1.574 local terms energy: -169.531558 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -412.710877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.710877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.710877 (E_RNA) where: Base-Base interactions energy: -270.326 where: short stacking energy: -126.975 Base-Backbone interact. energy: 0.186 local terms energy: -142.571244 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -844.554930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.554930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.754930 (E_RNA) where: Base-Base interactions energy: -485.257 where: short stacking energy: -250.134 Base-Backbone interact. energy: -1.019 local terms energy: -266.478992 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -70.112 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -820.599575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.599575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.799575 (E_RNA) where: Base-Base interactions energy: -456.843 where: short stacking energy: -245.062 Base-Backbone interact. energy: 0.175 local terms energy: -254.131401 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -758.476027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.476027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.076027 (E_RNA) where: Base-Base interactions energy: -473.039 where: short stacking energy: -211.824 Base-Backbone interact. energy: -2.196 local terms energy: -241.841117 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -736.290951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.290951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.690951 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -213.628 Base-Backbone interact. energy: -0.880 local terms energy: -221.483268 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -670.461256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.461256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.661256 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -196.456 Base-Backbone interact. energy: -1.392 local terms energy: -224.638061 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -698.853109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.253109 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -198.318 Base-Backbone interact. energy: -1.046 local terms energy: -214.424962 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -522.265796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.265796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.265796 (E_RNA) where: Base-Base interactions energy: -319.750 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.774 local terms energy: -201.742090 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -528.125197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.125197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.725197 (E_RNA) where: Base-Base interactions energy: -295.143 where: short stacking energy: -165.826 Base-Backbone interact. energy: 0.629 local terms energy: -165.210996 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -576.096429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896429 (E_RNA) where: Base-Base interactions energy: -332.409 where: short stacking energy: -148.865 Base-Backbone interact. energy: 0.394 local terms energy: -200.881604 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -258.204336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.204336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.204336 (E_RNA) where: Base-Base interactions energy: -120.145 where: short stacking energy: -78.612 Base-Backbone interact. energy: 3.566 local terms energy: -141.625452 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -848.125247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.125247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.325247 (E_RNA) where: Base-Base interactions energy: -496.493 where: short stacking energy: -233.569 Base-Backbone interact. energy: -1.164 local terms energy: -258.668316 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -66.288 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -811.861341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.861341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.061341 (E_RNA) where: Base-Base interactions energy: -452.272 where: short stacking energy: -251.232 Base-Backbone interact. energy: -0.970 local terms energy: -248.819686 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -787.891738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.891738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.491738 (E_RNA) where: Base-Base interactions energy: -481.460 where: short stacking energy: -245.445 Base-Backbone interact. energy: 0.221 local terms energy: -265.253288 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -758.014364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.014364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.414364 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -233.192 Base-Backbone interact. energy: 1.017 local terms energy: -242.423360 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -656.251757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.251757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.451757 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -191.999 Base-Backbone interact. energy: -0.229 local terms energy: -216.437919 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -704.954898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.954898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.154898 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -203.848 Base-Backbone interact. energy: -1.199 local terms energy: -198.636750 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -550.388639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.388639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.188639 (E_RNA) where: Base-Base interactions energy: -291.437 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.927 local terms energy: -187.824724 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -474.036268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.036268 (E_RNA) where: Base-Base interactions energy: -283.371 where: short stacking energy: -146.942 Base-Backbone interact. energy: -3.135 local terms energy: -187.529991 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -452.230056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.230056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.830056 (E_RNA) where: Base-Base interactions energy: -219.810 where: short stacking energy: -103.454 Base-Backbone interact. energy: 5.311 local terms energy: -196.331097 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -228.235949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.235949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.235949 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -83.707 Base-Backbone interact. energy: -1.057 local terms energy: -116.575674 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: 4.706 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -846.312184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.312184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.712184 (E_RNA) where: Base-Base interactions energy: -504.676 where: short stacking energy: -242.564 Base-Backbone interact. energy: -0.679 local terms energy: -247.356864 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -826.268231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.268231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.268231 (E_RNA) where: Base-Base interactions energy: -473.384 where: short stacking energy: -238.205 Base-Backbone interact. energy: -1.404 local terms energy: -243.480192 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -756.553037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.553037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.153037 (E_RNA) where: Base-Base interactions energy: -469.447 where: short stacking energy: -222.942 Base-Backbone interact. energy: -0.733 local terms energy: -244.973483 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -726.828290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.828290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.228290 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -201.256 Base-Backbone interact. energy: -1.639 local terms energy: -232.639353 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -631.627820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.627820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.627820 (E_RNA) where: Base-Base interactions energy: -397.388 where: short stacking energy: -173.274 Base-Backbone interact. energy: -1.158 local terms energy: -206.081899 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -676.016257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.016257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416257 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -182.634 Base-Backbone interact. energy: -1.228 local terms energy: -196.646456 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -541.909112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.909112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.709112 (E_RNA) where: Base-Base interactions energy: -291.968 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.682 local terms energy: -179.059161 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -491.649898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.649898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.249898 (E_RNA) where: Base-Base interactions energy: -270.417 where: short stacking energy: -129.820 Base-Backbone interact. energy: -2.174 local terms energy: -177.659010 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -427.139105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.139105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.139105 (E_RNA) where: Base-Base interactions energy: -258.452 where: short stacking energy: -129.087 Base-Backbone interact. energy: -2.405 local terms energy: -166.281420 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -257.525275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.525275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.525275 (E_RNA) where: Base-Base interactions energy: -111.659 where: short stacking energy: -76.755 Base-Backbone interact. energy: -1.445 local terms energy: -144.421193 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -847.346432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.346432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.546432 (E_RNA) where: Base-Base interactions energy: -485.642 where: short stacking energy: -242.338 Base-Backbone interact. energy: -1.376 local terms energy: -250.528569 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -802.409252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.409252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.409252 (E_RNA) where: Base-Base interactions energy: -467.319 where: short stacking energy: -211.387 Base-Backbone interact. energy: -3.324 local terms energy: -241.766377 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -771.883221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.883221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.083221 (E_RNA) where: Base-Base interactions energy: -485.188 where: short stacking energy: -225.494 Base-Backbone interact. energy: -0.660 local terms energy: -248.234745 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -750.440728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.440728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.440728 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -218.367 Base-Backbone interact. energy: -0.439 local terms energy: -218.352548 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -708.270863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.270863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.670863 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -194.150 Base-Backbone interact. energy: 0.528 local terms energy: -193.060321 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -626.742596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.742596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.942596 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -186.330 Base-Backbone interact. energy: -0.652 local terms energy: -201.533241 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -529.591393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.591393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.391393 (E_RNA) where: Base-Base interactions energy: -306.041 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.737 local terms energy: -179.613915 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -562.088581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.888581 (E_RNA) where: Base-Base interactions energy: -284.343 where: short stacking energy: -165.450 Base-Backbone interact. energy: 2.348 local terms energy: -209.893208 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -362.077712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.077712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.077712 (E_RNA) where: Base-Base interactions energy: -184.333 where: short stacking energy: -138.948 Base-Backbone interact. energy: 1.940 local terms energy: -179.685048 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -228.174244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.174244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.174244 (E_RNA) where: Base-Base interactions energy: -97.517 where: short stacking energy: -69.303 Base-Backbone interact. energy: -0.821 local terms energy: -129.836937 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -867.856535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.856535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.856535 (E_RNA) where: Base-Base interactions energy: -502.099 where: short stacking energy: -270.007 Base-Backbone interact. energy: -1.731 local terms energy: -256.026377 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -839.568914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.768914 (E_RNA) where: Base-Base interactions energy: -489.316 where: short stacking energy: -234.028 Base-Backbone interact. energy: -1.743 local terms energy: -256.709337 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -721.060793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.060793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.660793 (E_RNA) where: Base-Base interactions energy: -438.218 where: short stacking energy: -216.791 Base-Backbone interact. energy: -0.587 local terms energy: -240.855995 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -762.674232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.674232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.674232 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -209.790 Base-Backbone interact. energy: -1.748 local terms energy: -241.117498 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -723.905066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.905066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.705066 (E_RNA) where: Base-Base interactions energy: -395.246 where: short stacking energy: -188.291 Base-Backbone interact. energy: -0.632 local terms energy: -221.827485 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -641.056824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.056824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.256824 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -184.784 Base-Backbone interact. energy: -2.072 local terms energy: -232.081928 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -519.668351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.668351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468351 (E_RNA) where: Base-Base interactions energy: -276.965 where: short stacking energy: -162.501 Base-Backbone interact. energy: 0.939 local terms energy: -200.441830 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -537.831810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.831810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.831810 (E_RNA) where: Base-Base interactions energy: -283.924 where: short stacking energy: -146.560 Base-Backbone interact. energy: -1.830 local terms energy: -180.077512 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -353.617193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.617193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.617193 (E_RNA) where: Base-Base interactions energy: -191.375 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.846 local terms energy: -161.396080 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -232.851488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.851488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.051488 (E_RNA) where: Base-Base interactions energy: -90.785 where: short stacking energy: -55.773 Base-Backbone interact. energy: 2.691 local terms energy: -133.958380 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -870.903143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.903143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.903143 (E_RNA) where: Base-Base interactions energy: -495.676 where: short stacking energy: -249.102 Base-Backbone interact. energy: -1.314 local terms energy: -265.912884 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -874.345975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.345975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.345975 (E_RNA) where: Base-Base interactions energy: -504.609 where: short stacking energy: -248.499 Base-Backbone interact. energy: -1.328 local terms energy: -260.409760 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -64.945 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -777.955788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.955788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.155788 (E_RNA) where: Base-Base interactions energy: -445.987 where: short stacking energy: -228.840 Base-Backbone interact. energy: 0.076 local terms energy: -240.245464 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -699.725757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.725757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.325757 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -202.953 Base-Backbone interact. energy: 2.951 local terms energy: -235.271518 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -759.224898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.224898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.224898 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -204.308 Base-Backbone interact. energy: -0.776 local terms energy: -234.080452 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -585.506353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.506353 (E_RNA) where: Base-Base interactions energy: -359.202 where: short stacking energy: -183.208 Base-Backbone interact. energy: 0.741 local terms energy: -200.045501 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -583.810056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.810056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.810056 (E_RNA) where: Base-Base interactions energy: -295.145 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.500 local terms energy: -216.165169 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -460.355745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.355745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.355745 (E_RNA) where: Base-Base interactions energy: -236.218 where: short stacking energy: -123.290 Base-Backbone interact. energy: 1.650 local terms energy: -171.786974 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -419.119644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.119644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.719644 (E_RNA) where: Base-Base interactions energy: -228.390 where: short stacking energy: -128.626 Base-Backbone interact. energy: -1.094 local terms energy: -148.236183 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -246.377881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.377881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.377881 (E_RNA) where: Base-Base interactions energy: -113.602 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.136 local terms energy: -114.639897 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: 7.446 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -875.947006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.947006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.947006 (E_RNA) where: Base-Base interactions energy: -502.794 where: short stacking energy: -241.854 Base-Backbone interact. energy: -0.986 local terms energy: -264.166713 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -63.857 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -879.261881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.261881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.061881 (E_RNA) where: Base-Base interactions energy: -534.183 where: short stacking energy: -232.501 Base-Backbone interact. energy: -1.982 local terms energy: -236.896960 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -57.360 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -809.994076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.994076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.394076 (E_RNA) where: Base-Base interactions energy: -457.991 where: short stacking energy: -230.651 Base-Backbone interact. energy: -0.806 local terms energy: -257.596949 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -781.503939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.503939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.903939 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -216.163 Base-Backbone interact. energy: 1.348 local terms energy: -247.165541 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -707.910093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.910093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.510093 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -222.430 Base-Backbone interact. energy: -1.924 local terms energy: -224.665988 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -621.636506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.636506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436506 (E_RNA) where: Base-Base interactions energy: -375.165 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.956 local terms energy: -211.315216 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -534.092784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.092784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.892784 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -149.130 Base-Backbone interact. energy: 0.111 local terms energy: -178.623811 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -516.244542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.244542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.444542 (E_RNA) where: Base-Base interactions energy: -282.525 where: short stacking energy: -130.916 Base-Backbone interact. energy: 1.267 local terms energy: -170.185860 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -451.265274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.265274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.265274 (E_RNA) where: Base-Base interactions energy: -232.797 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.599 local terms energy: -172.870212 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -230.302795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.302795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.502795 (E_RNA) where: Base-Base interactions energy: -77.904 where: short stacking energy: -64.970 Base-Backbone interact. energy: -1.981 local terms energy: -148.617841 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -4.874 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -885.718702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.718702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.718702 (E_RNA) where: Base-Base interactions energy: -517.967 where: short stacking energy: -258.581 Base-Backbone interact. energy: -1.785 local terms energy: -257.967050 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -883.713897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.713897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.713897 (E_RNA) where: Base-Base interactions energy: -524.378 where: short stacking energy: -234.385 Base-Backbone interact. energy: -1.787 local terms energy: -249.548414 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -816.170433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.170433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.570433 (E_RNA) where: Base-Base interactions energy: -477.658 where: short stacking energy: -236.569 Base-Backbone interact. energy: -1.403 local terms energy: -243.509858 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -62.201 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -767.657086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.657086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.457086 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -204.800 Base-Backbone interact. energy: -0.102 local terms energy: -226.654486 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -681.100935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.100935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.700935 (E_RNA) where: Base-Base interactions energy: -415.630 where: short stacking energy: -189.351 Base-Backbone interact. energy: -0.498 local terms energy: -223.573773 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -612.672972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.672972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272972 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -184.227 Base-Backbone interact. energy: -0.687 local terms energy: -203.935526 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -610.243149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.243149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843149 (E_RNA) where: Base-Base interactions energy: -336.096 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.414 local terms energy: -196.332634 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -541.238671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.438671 (E_RNA) where: Base-Base interactions energy: -299.223 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.620 local terms energy: -176.596335 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -451.360421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.360421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.960421 (E_RNA) where: Base-Base interactions energy: -259.015 where: short stacking energy: -138.681 Base-Backbone interact. energy: 4.651 local terms energy: -155.596808 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -224.895571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.895571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.295571 (E_RNA) where: Base-Base interactions energy: -95.264 where: short stacking energy: -80.444 Base-Backbone interact. energy: -0.027 local terms energy: -126.004965 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: 4.613 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -889.765431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.765431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.165431 (E_RNA) where: Base-Base interactions energy: -514.990 where: short stacking energy: -250.171 Base-Backbone interact. energy: 0.565 local terms energy: -263.739803 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -886.668878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.668878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.668878 (E_RNA) where: Base-Base interactions energy: -522.417 where: short stacking energy: -241.598 Base-Backbone interact. energy: 2.126 local terms energy: -258.377859 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -63.731 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -816.994730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.994730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.194730 (E_RNA) where: Base-Base interactions energy: -486.179 where: short stacking energy: -212.951 Base-Backbone interact. energy: -0.543 local terms energy: -238.472970 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -816.060330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.060330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.060330 (E_RNA) where: Base-Base interactions energy: -466.731 where: short stacking energy: -226.981 Base-Backbone interact. energy: -0.276 local terms energy: -232.053195 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -697.565088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.565088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.165088 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -195.691 Base-Backbone interact. energy: -0.773 local terms energy: -229.862985 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -624.477016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.477016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.677016 (E_RNA) where: Base-Base interactions energy: -332.334 where: short stacking energy: -174.109 Base-Backbone interact. energy: -1.215 local terms energy: -208.127699 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -579.667443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.667443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.667443 (E_RNA) where: Base-Base interactions energy: -346.877 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.277 local terms energy: -196.514380 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -562.078584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.078584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.678584 (E_RNA) where: Base-Base interactions energy: -319.852 where: short stacking energy: -156.714 Base-Backbone interact. energy: 0.786 local terms energy: -174.613091 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -498.603080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.603080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.803080 (E_RNA) where: Base-Base interactions energy: -272.000 where: short stacking energy: -140.582 Base-Backbone interact. energy: 0.648 local terms energy: -180.451089 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -237.035994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.035994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.035994 (E_RNA) where: Base-Base interactions energy: -91.144 where: short stacking energy: -75.262 Base-Backbone interact. energy: -1.083 local terms energy: -144.808952 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -908.374303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.374303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.374303 (E_RNA) where: Base-Base interactions energy: -552.120 where: short stacking energy: -245.837 Base-Backbone interact. energy: -0.592 local terms energy: -247.662629 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -861.303336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.303336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.303336 (E_RNA) where: Base-Base interactions energy: -507.900 where: short stacking energy: -244.618 Base-Backbone interact. energy: -1.871 local terms energy: -243.532215 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -855.309461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.309461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.709461 (E_RNA) where: Base-Base interactions energy: -523.824 where: short stacking energy: -230.417 Base-Backbone interact. energy: -1.585 local terms energy: -236.300543 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -832.452958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.452958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.252958 (E_RNA) where: Base-Base interactions energy: -477.101 where: short stacking energy: -237.546 Base-Backbone interact. energy: -1.596 local terms energy: -238.555783 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -684.506576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.506576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.306576 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -214.944 Base-Backbone interact. energy: -0.268 local terms energy: -214.471891 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -602.880444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.880444 (E_RNA) where: Base-Base interactions energy: -316.962 where: short stacking energy: -165.914 Base-Backbone interact. energy: -1.027 local terms energy: -203.892030 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -635.331805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.331805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.331805 (E_RNA) where: Base-Base interactions energy: -340.532 where: short stacking energy: -152.176 Base-Backbone interact. energy: 1.324 local terms energy: -188.123519 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -544.468060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.468060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.068060 (E_RNA) where: Base-Base interactions energy: -309.209 where: short stacking energy: -156.222 Base-Backbone interact. energy: -1.109 local terms energy: -201.749775 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -510.254915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.254915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.854915 (E_RNA) where: Base-Base interactions energy: -276.868 where: short stacking energy: -142.952 Base-Backbone interact. energy: -2.408 local terms energy: -180.578387 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -233.558442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.558442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.158442 (E_RNA) where: Base-Base interactions energy: -93.153 where: short stacking energy: -62.453 Base-Backbone interact. energy: 0.687 local terms energy: -135.692633 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: 4.119 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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -913.784742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.784742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.984742 (E_RNA) where: Base-Base interactions energy: -551.975 where: short stacking energy: -256.489 Base-Backbone interact. energy: -0.708 local terms energy: -251.301508 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -873.708236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.708236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.108236 (E_RNA) where: Base-Base interactions energy: -525.405 where: short stacking energy: -242.767 Base-Backbone interact. energy: -2.369 local terms energy: -252.334256 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -834.324694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.324694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.524694 (E_RNA) where: Base-Base interactions energy: -474.984 where: short stacking energy: -235.830 Base-Backbone interact. energy: -0.903 local terms energy: -248.637532 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -862.756396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.756396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.956396 (E_RNA) where: Base-Base interactions energy: -486.456 where: short stacking energy: -237.040 Base-Backbone interact. energy: -0.667 local terms energy: -256.832788 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -694.596083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.596083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.396083 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -202.422 Base-Backbone interact. energy: -1.856 local terms energy: -223.603343 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -696.545579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.545579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745579 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -177.310 Base-Backbone interact. energy: -0.591 local terms energy: -195.068257 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -602.085935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.085935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.685935 (E_RNA) where: Base-Base interactions energy: -313.825 where: short stacking energy: -162.781 Base-Backbone interact. energy: -3.314 local terms energy: -198.547189 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -518.965420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.965420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565420 (E_RNA) where: Base-Base interactions energy: -289.921 where: short stacking energy: -143.977 Base-Backbone interact. energy: -2.414 local terms energy: -194.231042 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -497.765787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.765787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.165787 (E_RNA) where: Base-Base interactions energy: -254.933 where: short stacking energy: -122.607 Base-Backbone interact. energy: 4.520 local terms energy: -180.752099 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -230.413566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.413566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.613566 (E_RNA) where: Base-Base interactions energy: -89.745 where: short stacking energy: -85.261 Base-Backbone interact. energy: -0.247 local terms energy: -138.622083 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: 2.026 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: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -905.177847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.177847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.377847 (E_RNA) where: Base-Base interactions energy: -557.119 where: short stacking energy: -265.956 Base-Backbone interact. energy: -3.773 local terms energy: -252.486400 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -69.851 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -898.224146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.224146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.424146 (E_RNA) where: Base-Base interactions energy: -527.277 where: short stacking energy: -220.312 Base-Backbone interact. energy: -1.786 local terms energy: -259.361326 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -814.512358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.512358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.912358 (E_RNA) where: Base-Base interactions energy: -470.440 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.713 local terms energy: -231.759196 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -831.841879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.841879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.641879 (E_RNA) where: Base-Base interactions energy: -468.789 where: short stacking energy: -222.569 Base-Backbone interact. energy: -0.341 local terms energy: -247.511629 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -58.799 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -751.139574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.139574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.939574 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -219.917 Base-Backbone interact. energy: -0.081 local terms energy: -209.933091 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -656.511957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.511957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.311957 (E_RNA) where: Base-Base interactions energy: -394.676 where: short stacking energy: -177.332 Base-Backbone interact. energy: 2.538 local terms energy: -221.174235 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -595.372229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.572229 (E_RNA) where: Base-Base interactions energy: -330.170 where: short stacking energy: -170.520 Base-Backbone interact. energy: -1.474 local terms energy: -189.928113 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -527.537240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.537240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.537240 (E_RNA) where: Base-Base interactions energy: -297.412 where: short stacking energy: -142.083 Base-Backbone interact. energy: -0.244 local terms energy: -193.881982 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -522.177363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.177363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.977363 (E_RNA) where: Base-Base interactions energy: -282.182 where: short stacking energy: -122.975 Base-Backbone interact. energy: -1.574 local terms energy: -159.220551 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -244.872748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.872748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.872748 (E_RNA) where: Base-Base interactions energy: -92.936 where: short stacking energy: -88.586 Base-Backbone interact. energy: -0.908 local terms energy: -151.029415 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -926.037211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.037211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.437211 (E_RNA) where: Base-Base interactions energy: -572.851 where: short stacking energy: -245.453 Base-Backbone interact. energy: -0.798 local terms energy: -258.789079 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -895.518916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.518916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.318916 (E_RNA) where: Base-Base interactions energy: -532.985 where: short stacking energy: -233.344 Base-Backbone interact. energy: -0.688 local terms energy: -255.646002 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -816.939136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.939136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.339136 (E_RNA) where: Base-Base interactions energy: -469.079 where: short stacking energy: -243.685 Base-Backbone interact. energy: -0.122 local terms energy: -236.137875 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -863.518135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.518135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.318135 (E_RNA) where: Base-Base interactions energy: -501.986 where: short stacking energy: -230.907 Base-Backbone interact. energy: 0.304 local terms energy: -246.636331 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -741.966021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.966021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.766021 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -187.196 Base-Backbone interact. energy: 0.870 local terms energy: -218.237672 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -668.835887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.835887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.635887 (E_RNA) where: Base-Base interactions energy: -409.173 where: short stacking energy: -205.729 Base-Backbone interact. energy: 1.313 local terms energy: -217.775897 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -629.828490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.828490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.828490 (E_RNA) where: Base-Base interactions energy: -352.466 where: short stacking energy: -181.989 Base-Backbone interact. energy: 3.582 local terms energy: -208.944802 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -640.481451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.481451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.281451 (E_RNA) where: Base-Base interactions energy: -340.904 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.784 local terms energy: -201.594227 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -478.022935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.022935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.022935 (E_RNA) where: Base-Base interactions energy: -275.836 where: short stacking energy: -120.700 Base-Backbone interact. energy: -3.431 local terms energy: -162.755692 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -231.290874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.290874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.290874 (E_RNA) where: Base-Base interactions energy: -87.088 where: short stacking energy: -84.928 Base-Backbone interact. energy: -1.359 local terms energy: -142.843086 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -945.389147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.389147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.589147 (E_RNA) where: Base-Base interactions energy: -573.996 where: short stacking energy: -249.547 Base-Backbone interact. energy: -1.627 local terms energy: -277.966033 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -68.758 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -895.218842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.218842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.218842 (E_RNA) where: Base-Base interactions energy: -537.432 where: short stacking energy: -238.932 Base-Backbone interact. energy: -1.292 local terms energy: -248.494802 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -848.838503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.838503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.838503 (E_RNA) where: Base-Base interactions energy: -478.354 where: short stacking energy: -244.448 Base-Backbone interact. energy: -1.374 local terms energy: -261.110912 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -833.977068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.977068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.177068 (E_RNA) where: Base-Base interactions energy: -482.249 where: short stacking energy: -218.108 Base-Backbone interact. energy: 3.540 local terms energy: -236.467647 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -732.984529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.984529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.984529 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -194.899 Base-Backbone interact. energy: 1.747 local terms energy: -191.675763 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -642.623756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.623756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223756 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -178.079 Base-Backbone interact. energy: 1.588 local terms energy: -206.707889 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -693.672676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.672676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.072676 (E_RNA) where: Base-Base interactions energy: -373.054 where: short stacking energy: -175.513 Base-Backbone interact. energy: -1.517 local terms energy: -216.501227 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -567.708296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.708296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.708296 (E_RNA) where: Base-Base interactions energy: -300.860 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.895 local terms energy: -193.952815 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -458.228976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.228976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.028976 (E_RNA) where: Base-Base interactions energy: -239.339 where: short stacking energy: -138.249 Base-Backbone interact. energy: -0.063 local terms energy: -175.627253 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -263.536447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.536447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.536447 (E_RNA) where: Base-Base interactions energy: -91.873 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.765 local terms energy: -152.898196 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -934.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.434422 (E_RNA) where: Base-Base interactions energy: -574.101 where: short stacking energy: -246.054 Base-Backbone interact. energy: -2.041 local terms energy: -264.292779 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -904.921626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.921626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.721626 (E_RNA) where: Base-Base interactions energy: -538.111 where: short stacking energy: -221.756 Base-Backbone interact. energy: -3.731 local terms energy: -256.880255 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -58.112 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -817.790614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.790614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.990614 (E_RNA) where: Base-Base interactions energy: -459.591 where: short stacking energy: -221.812 Base-Backbone interact. energy: -0.897 local terms energy: -247.503367 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -837.488320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.488320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.888320 (E_RNA) where: Base-Base interactions energy: -494.043 where: short stacking energy: -213.792 Base-Backbone interact. energy: 2.934 local terms energy: -225.778560 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -763.482662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.482662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.082662 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -190.770 Base-Backbone interact. energy: -0.125 local terms energy: -234.358978 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -680.153142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.153142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953142 (E_RNA) where: Base-Base interactions energy: -355.803 where: short stacking energy: -164.828 Base-Backbone interact. energy: 0.987 local terms energy: -210.136475 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -629.020205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.020205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820205 (E_RNA) where: Base-Base interactions energy: -376.099 where: short stacking energy: -161.033 Base-Backbone interact. energy: -2.365 local terms energy: -207.356810 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -574.442231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.442231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.642231 (E_RNA) where: Base-Base interactions energy: -300.070 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.262 local terms energy: -200.310161 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -459.106874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.106874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.906874 (E_RNA) where: Base-Base interactions energy: -252.682 where: short stacking energy: -131.357 Base-Backbone interact. energy: -2.734 local terms energy: -160.490525 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -448.724072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.724072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.324072 (E_RNA) where: Base-Base interactions energy: -231.496 where: short stacking energy: -130.359 Base-Backbone interact. energy: 0.519 local terms energy: -149.347181 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -926.473888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.473888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.673888 (E_RNA) where: Base-Base interactions energy: -588.177 where: short stacking energy: -257.281 Base-Backbone interact. energy: -1.152 local terms energy: -245.345187 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -64.916 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -904.569234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.569234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.769234 (E_RNA) where: Base-Base interactions energy: -545.362 where: short stacking energy: -223.963 Base-Backbone interact. energy: -4.883 local terms energy: -244.524218 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -869.913990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.913990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.313990 (E_RNA) where: Base-Base interactions energy: -512.696 where: short stacking energy: -241.594 Base-Backbone interact. energy: 0.804 local terms energy: -237.421540 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -800.510467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.510467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.510467 (E_RNA) where: Base-Base interactions energy: -458.467 where: short stacking energy: -227.743 Base-Backbone interact. energy: -0.184 local terms energy: -233.859773 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -730.181332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.181332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.781332 (E_RNA) where: Base-Base interactions energy: -405.766 where: short stacking energy: -194.151 Base-Backbone interact. energy: 2.073 local terms energy: -222.088450 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -727.655650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.655650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.055650 (E_RNA) where: Base-Base interactions energy: -385.200 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.538 local terms energy: -230.318397 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -648.018065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.018065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.818065 (E_RNA) where: Base-Base interactions energy: -388.572 where: short stacking energy: -179.150 Base-Backbone interact. energy: -1.143 local terms energy: -215.102748 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -552.262003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.262003 (E_RNA) where: Base-Base interactions energy: -287.686 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.329 local terms energy: -192.246959 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -494.354028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.354028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.154028 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -142.500 Base-Backbone interact. energy: 0.522 local terms energy: -155.479233 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -478.596181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.596181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.196181 (E_RNA) where: Base-Base interactions energy: -258.915 where: short stacking energy: -132.283 Base-Backbone interact. energy: -1.436 local terms energy: -176.845394 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -948.910682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.910682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.310682 (E_RNA) where: Base-Base interactions energy: -584.272 where: short stacking energy: -258.195 Base-Backbone interact. energy: -1.744 local terms energy: -269.294477 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -946.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.931565 (E_RNA) where: Base-Base interactions energy: -576.777 where: short stacking energy: -255.766 Base-Backbone interact. energy: -3.270 local terms energy: -258.883729 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -891.394691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.394691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.194691 (E_RNA) where: Base-Base interactions energy: -533.970 where: short stacking energy: -236.541 Base-Backbone interact. energy: 1.903 local terms energy: -244.127450 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -845.928117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.928117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.928117 (E_RNA) where: Base-Base interactions energy: -481.181 where: short stacking energy: -239.271 Base-Backbone interact. energy: 1.646 local terms energy: -258.392906 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -62.836 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -771.771205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.771205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.371205 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -201.140 Base-Backbone interact. energy: 0.330 local terms energy: -217.281370 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -720.575020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.575020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.575020 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -158.827 Base-Backbone interact. energy: -4.459 local terms energy: -194.004714 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -646.767997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.767997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.567997 (E_RNA) where: Base-Base interactions energy: -385.845 where: short stacking energy: -176.786 Base-Backbone interact. energy: -1.059 local terms energy: -216.664468 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -560.892261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.692261 (E_RNA) where: Base-Base interactions energy: -296.104 where: short stacking energy: -162.975 Base-Backbone interact. energy: 0.526 local terms energy: -195.114393 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -535.243724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.243724 (E_RNA) where: Base-Base interactions energy: -293.046 where: short stacking energy: -127.984 Base-Backbone interact. energy: 0.266 local terms energy: -170.463356 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -462.061738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.061738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.461738 (E_RNA) where: Base-Base interactions energy: -264.188 where: short stacking energy: -139.579 Base-Backbone interact. energy: -1.838 local terms energy: -156.435663 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -930.812049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.812049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.012049 (E_RNA) where: Base-Base interactions energy: -591.768 where: short stacking energy: -254.406 Base-Backbone interact. energy: 0.577 local terms energy: -247.821276 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -937.105583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.105583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.105583 (E_RNA) where: Base-Base interactions energy: -562.279 where: short stacking energy: -259.883 Base-Backbone interact. energy: -0.765 local terms energy: -266.061478 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -888.633218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.633218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.033218 (E_RNA) where: Base-Base interactions energy: -527.215 where: short stacking energy: -237.988 Base-Backbone interact. energy: 1.034 local terms energy: -241.852152 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -835.771980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.771980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.771980 (E_RNA) where: Base-Base interactions energy: -493.440 where: short stacking energy: -215.250 Base-Backbone interact. energy: -1.200 local terms energy: -233.131848 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -797.695343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.695343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.095343 (E_RNA) where: Base-Base interactions energy: -461.867 where: short stacking energy: -207.512 Base-Backbone interact. energy: 4.801 local terms energy: -220.028696 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -704.482798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.482798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082798 (E_RNA) where: Base-Base interactions energy: -379.123 where: short stacking energy: -187.397 Base-Backbone interact. energy: -0.665 local terms energy: -220.294637 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -625.606768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.606768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.406768 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -180.387 Base-Backbone interact. energy: 0.439 local terms energy: -209.278705 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -585.839463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.839463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.439463 (E_RNA) where: Base-Base interactions energy: -326.721 where: short stacking energy: -155.086 Base-Backbone interact. energy: 2.331 local terms energy: -193.050207 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -491.282791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.282791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.082791 (E_RNA) where: Base-Base interactions energy: -267.428 where: short stacking energy: -134.909 Base-Backbone interact. energy: 2.004 local terms energy: -182.658956 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -481.325088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.325088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.925088 (E_RNA) where: Base-Base interactions energy: -252.805 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.407 local terms energy: -159.712851 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -923.064349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.064349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.264349 (E_RNA) where: Base-Base interactions energy: -563.222 where: short stacking energy: -243.651 Base-Backbone interact. energy: -0.992 local terms energy: -267.050521 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -66.472 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -922.965447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.965447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.965447 (E_RNA) where: Base-Base interactions energy: -557.818 where: short stacking energy: -239.542 Base-Backbone interact. energy: 4.697 local terms energy: -261.844666 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -891.699428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.699428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.299428 (E_RNA) where: Base-Base interactions energy: -527.613 where: short stacking energy: -250.340 Base-Backbone interact. energy: 1.661 local terms energy: -243.347805 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -839.295695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.295695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.095695 (E_RNA) where: Base-Base interactions energy: -504.412 where: short stacking energy: -228.629 Base-Backbone interact. energy: -0.712 local terms energy: -227.971933 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -57.634 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -765.335435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.335435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.735435 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -199.804 Base-Backbone interact. energy: 1.091 local terms energy: -205.487861 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -721.919846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.919846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.919846 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -208.703 Base-Backbone interact. energy: -1.028 local terms energy: -198.199199 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -603.660989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.460989 (E_RNA) where: Base-Base interactions energy: -353.999 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.747 local terms energy: -205.715250 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -565.425337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.425337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.025337 (E_RNA) where: Base-Base interactions energy: -295.536 where: short stacking energy: -136.563 Base-Backbone interact. energy: 2.491 local terms energy: -203.979888 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -476.366376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.366376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.966376 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -117.252 Base-Backbone interact. energy: 0.516 local terms energy: -180.878019 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -472.555284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.555284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.555284 (E_RNA) where: Base-Base interactions energy: -229.842 where: short stacking energy: -106.097 Base-Backbone interact. energy: -0.544 local terms energy: -170.168904 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -954.375949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.375949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.375949 (E_RNA) where: Base-Base interactions energy: -571.260 where: short stacking energy: -267.565 Base-Backbone interact. energy: -2.626 local terms energy: -272.489705 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -66.093 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -919.720428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.720428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.120428 (E_RNA) where: Base-Base interactions energy: -566.462 where: short stacking energy: -231.481 Base-Backbone interact. energy: -0.496 local terms energy: -259.161763 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -886.951526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.951526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.351526 (E_RNA) where: Base-Base interactions energy: -525.556 where: short stacking energy: -247.057 Base-Backbone interact. energy: 0.789 local terms energy: -241.585149 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -58.296 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -836.623386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.623386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.823386 (E_RNA) where: Base-Base interactions energy: -485.806 where: short stacking energy: -229.451 Base-Backbone interact. energy: 0.027 local terms energy: -241.043787 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -813.335286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.335286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.135286 (E_RNA) where: Base-Base interactions energy: -466.761 where: short stacking energy: -223.640 Base-Backbone interact. energy: 1.856 local terms energy: -233.229994 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -717.726572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.726572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.726572 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -182.183 Base-Backbone interact. energy: -1.892 local terms energy: -217.055642 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -585.934562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.934562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.734562 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -176.155 Base-Backbone interact. energy: -1.674 local terms energy: -178.526075 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -572.129619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.129619 (E_RNA) where: Base-Base interactions energy: -275.858 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.664 local terms energy: -223.607704 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -498.761456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.761456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.561456 (E_RNA) where: Base-Base interactions energy: -243.528 where: short stacking energy: -124.854 Base-Backbone interact. energy: 0.570 local terms energy: -185.603435 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -500.188343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.188343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.388343 (E_RNA) where: Base-Base interactions energy: -263.287 where: short stacking energy: -110.398 Base-Backbone interact. energy: 0.792 local terms energy: -163.893963 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -931.952231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.952231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.952231 (E_RNA) where: Base-Base interactions energy: -572.536 where: short stacking energy: -254.796 Base-Backbone interact. energy: -1.838 local terms energy: -249.578605 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -915.573964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.573964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.973964 (E_RNA) where: Base-Base interactions energy: -551.632 where: short stacking energy: -250.088 Base-Backbone interact. energy: 0.790 local terms energy: -271.131883 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -888.794774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.794774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.194774 (E_RNA) where: Base-Base interactions energy: -508.398 where: short stacking energy: -237.844 Base-Backbone interact. energy: 1.542 local terms energy: -261.339297 where: bonds (distance) C4'-P energy: -58.449 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -863.427017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.427017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.227017 (E_RNA) where: Base-Base interactions energy: -520.110 where: short stacking energy: -235.918 Base-Backbone interact. energy: 3.602 local terms energy: -240.718879 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -763.296276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.296276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.696276 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -203.388 Base-Backbone interact. energy: -0.378 local terms energy: -221.723656 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -713.459450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.459450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.659450 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -183.898 Base-Backbone interact. energy: -1.206 local terms energy: -190.929683 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -597.376729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.376729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.176729 (E_RNA) where: Base-Base interactions energy: -356.156 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.717 local terms energy: -197.303624 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -566.301920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.301920 (E_RNA) where: Base-Base interactions energy: -315.460 where: short stacking energy: -150.319 Base-Backbone interact. energy: 2.554 local terms energy: -181.395372 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -499.585047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.585047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.185047 (E_RNA) where: Base-Base interactions energy: -248.474 where: short stacking energy: -131.451 Base-Backbone interact. energy: -1.387 local terms energy: -181.324141 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -525.834773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.834773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.434773 (E_RNA) where: Base-Base interactions energy: -286.917 where: short stacking energy: -130.910 Base-Backbone interact. energy: -1.485 local terms energy: -160.032496 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -933.572371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.572371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.572371 (E_RNA) where: Base-Base interactions energy: -561.254 where: short stacking energy: -244.751 Base-Backbone interact. energy: -2.643 local terms energy: -261.675372 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -908.451090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.451090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.851090 (E_RNA) where: Base-Base interactions energy: -561.114 where: short stacking energy: -251.284 Base-Backbone interact. energy: -1.201 local terms energy: -252.536207 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -60.761 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -878.892696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.892696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.492696 (E_RNA) where: Base-Base interactions energy: -510.692 where: short stacking energy: -257.444 Base-Backbone interact. energy: 0.835 local terms energy: -246.636179 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -896.469607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.469607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.269607 (E_RNA) where: Base-Base interactions energy: -542.877 where: short stacking energy: -265.172 Base-Backbone interact. energy: 0.864 local terms energy: -248.256313 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -750.035104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.035104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.635104 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -184.427 Base-Backbone interact. energy: 1.609 local terms energy: -239.033343 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -728.421217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.421217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.421217 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -190.603 Base-Backbone interact. energy: 0.752 local terms energy: -226.113275 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -605.478948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.278948 (E_RNA) where: Base-Base interactions energy: -321.424 where: short stacking energy: -179.828 Base-Backbone interact. energy: 0.805 local terms energy: -214.660120 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -576.272901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.272901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.072901 (E_RNA) where: Base-Base interactions energy: -336.184 where: short stacking energy: -145.977 Base-Backbone interact. energy: 2.942 local terms energy: -199.830811 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -562.889361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.889361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.889361 (E_RNA) where: Base-Base interactions energy: -301.843 where: short stacking energy: -147.181 Base-Backbone interact. energy: 1.040 local terms energy: -172.086223 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -492.392096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.392096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.792096 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -132.079 Base-Backbone interact. energy: 0.870 local terms energy: -170.086425 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -891.903367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.903367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.703367 (E_RNA) where: Base-Base interactions energy: -524.071 where: short stacking energy: -243.035 Base-Backbone interact. energy: -1.797 local terms energy: -259.835388 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -57.475 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -897.530970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.530970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.930970 (E_RNA) where: Base-Base interactions energy: -550.445 where: short stacking energy: -244.486 Base-Backbone interact. energy: 2.548 local terms energy: -256.034037 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -883.942340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.942340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.542340 (E_RNA) where: Base-Base interactions energy: -506.221 where: short stacking energy: -242.000 Base-Backbone interact. energy: 0.779 local terms energy: -256.100706 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -921.651359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.651359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.851359 (E_RNA) where: Base-Base interactions energy: -556.687 where: short stacking energy: -256.977 Base-Backbone interact. energy: 0.945 local terms energy: -256.109197 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -765.054638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.054638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.454638 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -189.938 Base-Backbone interact. energy: 1.257 local terms energy: -229.673071 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -729.724113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.724113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.724113 (E_RNA) where: Base-Base interactions energy: -403.335 where: short stacking energy: -181.671 Base-Backbone interact. energy: -1.133 local terms energy: -208.256136 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -584.792794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.792794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.592794 (E_RNA) where: Base-Base interactions energy: -313.655 where: short stacking energy: -170.304 Base-Backbone interact. energy: -1.919 local terms energy: -199.019326 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -634.188546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.188546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188546 (E_RNA) where: Base-Base interactions energy: -340.736 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.607 local terms energy: -202.845900 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -497.873132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.873132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.473132 (E_RNA) where: Base-Base interactions energy: -296.976 where: short stacking energy: -115.951 Base-Backbone interact. energy: -1.029 local terms energy: -158.467220 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -475.190073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.190073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.990073 (E_RNA) where: Base-Base interactions energy: -242.101 where: short stacking energy: -113.464 Base-Backbone interact. energy: -1.495 local terms energy: -161.393716 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -910.250807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.250807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.650807 (E_RNA) where: Base-Base interactions energy: -565.851 where: short stacking energy: -260.609 Base-Backbone interact. energy: -1.459 local terms energy: -249.341115 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -66.197 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -904.113201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.113201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.113201 (E_RNA) where: Base-Base interactions energy: -542.748 where: short stacking energy: -243.894 Base-Backbone interact. energy: -1.124 local terms energy: -252.240783 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -912.623812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.623812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.623812 (E_RNA) where: Base-Base interactions energy: -557.645 where: short stacking energy: -244.776 Base-Backbone interact. energy: -0.174 local terms energy: -246.804388 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -63.900 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -841.759420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.759420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.359420 (E_RNA) where: Base-Base interactions energy: -486.551 where: short stacking energy: -209.263 Base-Backbone interact. energy: 0.042 local terms energy: -232.850725 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -754.392202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.392202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.392202 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -202.369 Base-Backbone interact. energy: -0.924 local terms energy: -224.786227 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -762.942195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.942195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.742195 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -203.143 Base-Backbone interact. energy: -0.583 local terms energy: -233.667802 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -599.048870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048870 (E_RNA) where: Base-Base interactions energy: -329.881 where: short stacking energy: -190.203 Base-Backbone interact. energy: -0.337 local terms energy: -196.831059 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -597.719192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.119192 (E_RNA) where: Base-Base interactions energy: -300.431 where: short stacking energy: -138.043 Base-Backbone interact. energy: -1.582 local terms energy: -202.105475 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -498.339988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.339988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.339988 (E_RNA) where: Base-Base interactions energy: -266.438 where: short stacking energy: -129.179 Base-Backbone interact. energy: 0.535 local terms energy: -160.437256 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -447.854752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.854752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.254752 (E_RNA) where: Base-Base interactions energy: -264.011 where: short stacking energy: -118.017 Base-Backbone interact. energy: -1.116 local terms energy: -143.128527 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -934.990747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.990747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.390747 (E_RNA) where: Base-Base interactions energy: -597.691 where: short stacking energy: -241.665 Base-Backbone interact. energy: -1.039 local terms energy: -242.661479 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -935.997041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.997041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.997041 (E_RNA) where: Base-Base interactions energy: -567.341 where: short stacking energy: -275.129 Base-Backbone interact. energy: 9.979 local terms energy: -270.634780 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -72.230 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -858.204018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.204018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.204018 (E_RNA) where: Base-Base interactions energy: -512.284 where: short stacking energy: -216.089 Base-Backbone interact. energy: -0.110 local terms energy: -237.809702 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -858.258185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.258185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.858185 (E_RNA) where: Base-Base interactions energy: -487.110 where: short stacking energy: -224.861 Base-Backbone interact. energy: 0.407 local terms energy: -249.155783 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -775.877179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.877179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.077179 (E_RNA) where: Base-Base interactions energy: -450.596 where: short stacking energy: -201.202 Base-Backbone interact. energy: -0.985 local terms energy: -214.496423 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -755.356253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.356253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.756253 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -212.534 Base-Backbone interact. energy: 2.150 local terms energy: -199.343717 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -598.585455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.585455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.585455 (E_RNA) where: Base-Base interactions energy: -338.349 where: short stacking energy: -194.090 Base-Backbone interact. energy: -0.780 local terms energy: -187.456445 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -609.505804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.505804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.705804 (E_RNA) where: Base-Base interactions energy: -330.778 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.426 local terms energy: -186.501587 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -493.628923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.628923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.228923 (E_RNA) where: Base-Base interactions energy: -255.992 where: short stacking energy: -112.781 Base-Backbone interact. energy: 0.095 local terms energy: -169.331577 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -398.852811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.852811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.452811 (E_RNA) where: Base-Base interactions energy: -195.751 where: short stacking energy: -107.470 Base-Backbone interact. energy: -1.798 local terms energy: -159.904471 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -955.210102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.210102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.610102 (E_RNA) where: Base-Base interactions energy: -574.742 where: short stacking energy: -261.101 Base-Backbone interact. energy: -1.970 local terms energy: -266.897447 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -907.787876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.787876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.187876 (E_RNA) where: Base-Base interactions energy: -568.441 where: short stacking energy: -241.479 Base-Backbone interact. energy: 5.108 local terms energy: -250.855568 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -887.574121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.574121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.774121 (E_RNA) where: Base-Base interactions energy: -510.474 where: short stacking energy: -246.695 Base-Backbone interact. energy: 0.629 local terms energy: -258.929487 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -65.789 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -873.169064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.169064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.569064 (E_RNA) where: Base-Base interactions energy: -517.400 where: short stacking energy: -226.998 Base-Backbone interact. energy: -0.643 local terms energy: -234.525594 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -761.776013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.776013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.776013 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -200.138 Base-Backbone interact. energy: -0.344 local terms energy: -240.363743 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -740.577418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.577418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.977418 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -191.276 Base-Backbone interact. energy: 2.044 local terms energy: -201.583157 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -660.566309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.566309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.166309 (E_RNA) where: Base-Base interactions energy: -356.065 where: short stacking energy: -180.293 Base-Backbone interact. energy: -0.857 local terms energy: -208.243610 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -599.567047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.567047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.367047 (E_RNA) where: Base-Base interactions energy: -328.222 where: short stacking energy: -172.638 Base-Backbone interact. energy: -1.265 local terms energy: -199.879922 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -513.264044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.264044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.064044 (E_RNA) where: Base-Base interactions energy: -265.425 where: short stacking energy: -139.481 Base-Backbone interact. energy: 1.573 local terms energy: -179.211315 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -61.293 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -439.009056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.009056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.609056 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -125.460 Base-Backbone interact. energy: 1.576 local terms energy: -181.858716 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -972.806864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.806864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.206864 (E_RNA) where: Base-Base interactions energy: -585.092 where: short stacking energy: -267.924 Base-Backbone interact. energy: 4.576 local terms energy: -280.690329 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -74.111 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -900.002603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.002603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.202603 (E_RNA) where: Base-Base interactions energy: -522.649 where: short stacking energy: -256.585 Base-Backbone interact. energy: 2.332 local terms energy: -260.885291 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -889.037335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.037335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.437335 (E_RNA) where: Base-Base interactions energy: -541.406 where: short stacking energy: -255.167 Base-Backbone interact. energy: 2.514 local terms energy: -256.545872 where: bonds (distance) C4'-P energy: -59.907 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -74.466 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -869.128308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.128308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.728308 (E_RNA) where: Base-Base interactions energy: -521.944 where: short stacking energy: -225.906 Base-Backbone interact. energy: -3.081 local terms energy: -230.703997 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -746.568145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.568145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.368145 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -200.546 Base-Backbone interact. energy: -0.025 local terms energy: -220.864024 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -760.526640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.526640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.526640 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -195.099 Base-Backbone interact. energy: 1.150 local terms energy: -217.483996 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -705.314893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.314893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114893 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -168.953 Base-Backbone interact. energy: -1.559 local terms energy: -216.280247 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -539.528380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.528380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.128380 (E_RNA) where: Base-Base interactions energy: -283.999 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.693 local terms energy: -186.436233 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -533.730863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.530863 (E_RNA) where: Base-Base interactions energy: -299.361 where: short stacking energy: -136.272 Base-Backbone interact. energy: 2.429 local terms energy: -166.599297 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -395.108148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.108148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.708148 (E_RNA) where: Base-Base interactions energy: -195.107 where: short stacking energy: -106.860 Base-Backbone interact. energy: 0.965 local terms energy: -159.565900 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -963.274590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.274590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.674590 (E_RNA) where: Base-Base interactions energy: -580.663 where: short stacking energy: -280.347 Base-Backbone interact. energy: -0.571 local terms energy: -270.440740 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -79.621 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -881.512946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.512946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.112946 (E_RNA) where: Base-Base interactions energy: -507.311 where: short stacking energy: -242.471 Base-Backbone interact. energy: 0.367 local terms energy: -252.169223 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -887.851755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.851755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.651755 (E_RNA) where: Base-Base interactions energy: -531.777 where: short stacking energy: -240.253 Base-Backbone interact. energy: -2.232 local terms energy: -238.642111 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -872.142109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.142109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.542109 (E_RNA) where: Base-Base interactions energy: -534.442 where: short stacking energy: -232.146 Base-Backbone interact. energy: 0.518 local terms energy: -244.617456 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -818.152716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.152716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.352716 (E_RNA) where: Base-Base interactions energy: -472.347 where: short stacking energy: -211.346 Base-Backbone interact. energy: 2.686 local terms energy: -229.692459 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -731.608287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.608287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.408287 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -190.603 Base-Backbone interact. energy: 1.404 local terms energy: -220.596994 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -713.832358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.832358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.432358 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -183.915 Base-Backbone interact. energy: 1.807 local terms energy: -207.843032 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -514.432106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.432106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.232106 (E_RNA) where: Base-Base interactions energy: -271.248 where: short stacking energy: -141.062 Base-Backbone interact. energy: 2.532 local terms energy: -175.515993 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -541.703739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.703739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.303739 (E_RNA) where: Base-Base interactions energy: -297.866 where: short stacking energy: -149.750 Base-Backbone interact. energy: 0.069 local terms energy: -175.506734 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -393.978919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.978919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.378919 (E_RNA) where: Base-Base interactions energy: -211.454 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.999 local terms energy: -141.926139 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -960.595985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.595985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.795985 (E_RNA) where: Base-Base interactions energy: -579.704 where: short stacking energy: -258.095 Base-Backbone interact. energy: -1.172 local terms energy: -269.920008 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -907.072881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.072881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.272881 (E_RNA) where: Base-Base interactions energy: -536.733 where: short stacking energy: -249.858 Base-Backbone interact. energy: -1.570 local terms energy: -258.970048 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -66.154 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -897.693300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.693300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.293300 (E_RNA) where: Base-Base interactions energy: -504.399 where: short stacking energy: -252.810 Base-Backbone interact. energy: 1.269 local terms energy: -272.163445 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -842.880619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.880619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.280619 (E_RNA) where: Base-Base interactions energy: -515.976 where: short stacking energy: -233.581 Base-Backbone interact. energy: -1.755 local terms energy: -231.549618 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -801.152845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.152845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.752845 (E_RNA) where: Base-Base interactions energy: -453.006 where: short stacking energy: -214.572 Base-Backbone interact. energy: -0.236 local terms energy: -225.510172 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -729.918494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.918494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.718494 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -184.551 Base-Backbone interact. energy: 0.407 local terms energy: -207.317458 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -729.252641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.252641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.252641 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -209.057 Base-Backbone interact. energy: -0.111 local terms energy: -204.295215 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -553.327425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.327425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.127425 (E_RNA) where: Base-Base interactions energy: -302.816 where: short stacking energy: -156.718 Base-Backbone interact. energy: 0.769 local terms energy: -181.080822 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -486.875543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.875543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.675543 (E_RNA) where: Base-Base interactions energy: -254.978 where: short stacking energy: -128.480 Base-Backbone interact. energy: 3.508 local terms energy: -165.205714 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -397.239357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.239357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.039357 (E_RNA) where: Base-Base interactions energy: -181.891 where: short stacking energy: -102.144 Base-Backbone interact. energy: -0.483 local terms energy: -171.665945 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -960.900688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.900688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.300688 (E_RNA) where: Base-Base interactions energy: -578.227 where: short stacking energy: -268.108 Base-Backbone interact. energy: -1.082 local terms energy: -269.991146 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -928.636809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.636809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.436809 (E_RNA) where: Base-Base interactions energy: -549.024 where: short stacking energy: -245.911 Base-Backbone interact. energy: 0.365 local terms energy: -264.777921 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -65.801 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -859.954309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.954309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.954309 (E_RNA) where: Base-Base interactions energy: -519.966 where: short stacking energy: -228.630 Base-Backbone interact. energy: -0.944 local terms energy: -249.044219 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -879.136333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.136333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.136333 (E_RNA) where: Base-Base interactions energy: -504.829 where: short stacking energy: -244.307 Base-Backbone interact. energy: 2.474 local terms energy: -259.781668 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -74.344 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -801.373219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.373219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.973219 (E_RNA) where: Base-Base interactions energy: -456.518 where: short stacking energy: -225.710 Base-Backbone interact. energy: 2.721 local terms energy: -225.176376 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -764.365810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.365810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.965810 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -200.106 Base-Backbone interact. energy: -0.839 local terms energy: -219.978362 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -683.684306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.684306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284306 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -157.897 Base-Backbone interact. energy: -2.950 local terms energy: -182.963143 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -535.821727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.421727 (E_RNA) where: Base-Base interactions energy: -283.549 where: short stacking energy: -130.348 Base-Backbone interact. energy: -1.202 local terms energy: -182.670991 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -487.281761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.281761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.881761 (E_RNA) where: Base-Base interactions energy: -262.449 where: short stacking energy: -124.487 Base-Backbone interact. energy: -1.360 local terms energy: -155.072354 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -387.923155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.923155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.323155 (E_RNA) where: Base-Base interactions energy: -196.887 where: short stacking energy: -113.465 Base-Backbone interact. energy: -0.028 local terms energy: -151.408790 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -966.850765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.850765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.850765 (E_RNA) where: Base-Base interactions energy: -576.125 where: short stacking energy: -261.351 Base-Backbone interact. energy: -0.053 local terms energy: -282.672860 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -77.257 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -916.638697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.638697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.238697 (E_RNA) where: Base-Base interactions energy: -559.049 where: short stacking energy: -250.613 Base-Backbone interact. energy: -0.520 local terms energy: -243.669959 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -70.426 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -870.032883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.032883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.432883 (E_RNA) where: Base-Base interactions energy: -537.555 where: short stacking energy: -240.514 Base-Backbone interact. energy: -0.651 local terms energy: -238.226774 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -866.393421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.393421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.393421 (E_RNA) where: Base-Base interactions energy: -492.905 where: short stacking energy: -247.774 Base-Backbone interact. energy: 0.306 local terms energy: -256.794106 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -765.312920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.312920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.512920 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -197.843 Base-Backbone interact. energy: 3.636 local terms energy: -215.315902 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -737.423517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.423517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.623517 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -190.384 Base-Backbone interact. energy: -2.989 local terms energy: -216.060273 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -803.749117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.749117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.349117 (E_RNA) where: Base-Base interactions energy: -465.146 where: short stacking energy: -204.084 Base-Backbone interact. energy: -0.645 local terms energy: -215.558052 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -546.132016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.132016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.932016 (E_RNA) where: Base-Base interactions energy: -285.579 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.453 local terms energy: -189.899608 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -501.656020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.656020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.656020 (E_RNA) where: Base-Base interactions energy: -275.841 where: short stacking energy: -123.976 Base-Backbone interact. energy: 0.596 local terms energy: -154.410896 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -394.154113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.154113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.954113 (E_RNA) where: Base-Base interactions energy: -181.725 where: short stacking energy: -100.934 Base-Backbone interact. energy: -0.417 local terms energy: -168.811365 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -942.824981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.824981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.824981 (E_RNA) where: Base-Base interactions energy: -563.603 where: short stacking energy: -254.229 Base-Backbone interact. energy: 1.506 local terms energy: -272.728268 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -942.431428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.431428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.831428 (E_RNA) where: Base-Base interactions energy: -557.414 where: short stacking energy: -245.755 Base-Backbone interact. energy: -0.410 local terms energy: -264.007540 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -73.222 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -891.813273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.813273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.013273 (E_RNA) where: Base-Base interactions energy: -523.019 where: short stacking energy: -264.503 Base-Backbone interact. energy: 3.669 local terms energy: -253.663032 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -863.400373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.400373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.600373 (E_RNA) where: Base-Base interactions energy: -527.979 where: short stacking energy: -227.963 Base-Backbone interact. energy: -0.692 local terms energy: -242.929358 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -773.871546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.871546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.871546 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -202.381 Base-Backbone interact. energy: 0.168 local terms energy: -218.125651 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -786.278051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.278051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.878051 (E_RNA) where: Base-Base interactions energy: -449.098 where: short stacking energy: -187.682 Base-Backbone interact. energy: 2.260 local terms energy: -217.039194 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -794.842959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.842959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.042959 (E_RNA) where: Base-Base interactions energy: -461.741 where: short stacking energy: -193.537 Base-Backbone interact. energy: -2.380 local terms energy: -211.922220 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -587.891157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.891157 (E_RNA) where: Base-Base interactions energy: -313.343 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.429 local terms energy: -202.119063 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -499.892362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.892362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.092362 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.935 local terms energy: -169.698205 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -401.961674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.961674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.561674 (E_RNA) where: Base-Base interactions energy: -202.232 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.512 local terms energy: -157.816864 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -956.888068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.888068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.288068 (E_RNA) where: Base-Base interactions energy: -567.359 where: short stacking energy: -256.499 Base-Backbone interact. energy: 0.993 local terms energy: -278.922175 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -63.589 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -953.903924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.903924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.503924 (E_RNA) where: Base-Base interactions energy: -568.220 where: short stacking energy: -265.233 Base-Backbone interact. energy: -0.159 local terms energy: -263.124947 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -77.989 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -872.288283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.288283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.688283 (E_RNA) where: Base-Base interactions energy: -508.384 where: short stacking energy: -251.435 Base-Backbone interact. energy: -0.282 local terms energy: -243.022411 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -868.318649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.318649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.518649 (E_RNA) where: Base-Base interactions energy: -541.037 where: short stacking energy: -248.929 Base-Backbone interact. energy: -1.656 local terms energy: -233.825901 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -737.633146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.633146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.833146 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -184.454 Base-Backbone interact. energy: -0.584 local terms energy: -201.420056 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -779.628870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.628870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.028870 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -207.380 Base-Backbone interact. energy: -0.941 local terms energy: -221.590438 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -762.757945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.757945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.357945 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -200.294 Base-Backbone interact. energy: 4.337 local terms energy: -214.679545 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -557.209512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.209512 (E_RNA) where: Base-Base interactions energy: -288.204 where: short stacking energy: -141.929 Base-Backbone interact. energy: 0.156 local terms energy: -197.161459 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -466.920381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.920381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.120381 (E_RNA) where: Base-Base interactions energy: -226.595 where: short stacking energy: -120.226 Base-Backbone interact. energy: -1.435 local terms energy: -174.090139 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -405.820411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.820411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.620411 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -113.811 Base-Backbone interact. energy: -0.704 local terms energy: -177.590401 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1020.638642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.638642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.238642 (E_RNA) where: Base-Base interactions energy: -624.601 where: short stacking energy: -294.283 Base-Backbone interact. energy: -1.384 local terms energy: -272.253282 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -78.953 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -931.277516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.277516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.277516 (E_RNA) where: Base-Base interactions energy: -568.626 where: short stacking energy: -265.293 Base-Backbone interact. energy: 0.004 local terms energy: -254.655178 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -892.094514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.094514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.894514 (E_RNA) where: Base-Base interactions energy: -527.856 where: short stacking energy: -265.978 Base-Backbone interact. energy: 0.938 local terms energy: -249.976397 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -858.168540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.168540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.368540 (E_RNA) where: Base-Base interactions energy: -512.130 where: short stacking energy: -246.805 Base-Backbone interact. energy: -0.432 local terms energy: -253.806092 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -783.274607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.274607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.674607 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -200.499 Base-Backbone interact. energy: -2.080 local terms energy: -233.304794 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -732.476356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.476356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.076356 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -176.377 Base-Backbone interact. energy: -0.882 local terms energy: -219.809075 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -729.875891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.875891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.875891 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -174.041 Base-Backbone interact. energy: 2.428 local terms energy: -230.044817 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -573.399893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.199893 (E_RNA) where: Base-Base interactions energy: -309.313 where: short stacking energy: -154.436 Base-Backbone interact. energy: 5.797 local terms energy: -199.683632 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -482.816012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.816012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.016012 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.845 local terms energy: -154.600429 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -364.066069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.066069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.666069 (E_RNA) where: Base-Base interactions energy: -171.156 where: short stacking energy: -103.966 Base-Backbone interact. energy: -1.307 local terms energy: -150.202605 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1001.566710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.566710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.966710 (E_RNA) where: Base-Base interactions energy: -616.189 where: short stacking energy: -287.243 Base-Backbone interact. energy: -2.648 local terms energy: -262.129570 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -81.007 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -896.519437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.519437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.519437 (E_RNA) where: Base-Base interactions energy: -539.623 where: short stacking energy: -252.839 Base-Backbone interact. energy: -0.544 local terms energy: -248.352450 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -887.020671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.020671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.020671 (E_RNA) where: Base-Base interactions energy: -505.154 where: short stacking energy: -256.457 Base-Backbone interact. energy: 1.147 local terms energy: -266.013699 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -860.146598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.146598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.546598 (E_RNA) where: Base-Base interactions energy: -558.064 where: short stacking energy: -239.708 Base-Backbone interact. energy: -1.233 local terms energy: -207.249636 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -806.735897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.735897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.935897 (E_RNA) where: Base-Base interactions energy: -460.814 where: short stacking energy: -221.210 Base-Backbone interact. energy: -0.807 local terms energy: -226.314684 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -769.970595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.970595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.370595 (E_RNA) where: Base-Base interactions energy: -436.077 where: short stacking energy: -206.353 Base-Backbone interact. energy: 1.213 local terms energy: -214.506477 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -720.608290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.608290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.208290 (E_RNA) where: Base-Base interactions energy: -388.911 where: short stacking energy: -187.628 Base-Backbone interact. energy: -2.205 local terms energy: -216.092809 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -552.806543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.806543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.606543 (E_RNA) where: Base-Base interactions energy: -299.796 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.833 local terms energy: -181.977760 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -510.189767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.189767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.189767 (E_RNA) where: Base-Base interactions energy: -259.371 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.883 local terms energy: -177.936296 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -486.479531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.479531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.479531 (E_RNA) where: Base-Base interactions energy: -249.027 where: short stacking energy: -115.941 Base-Backbone interact. energy: -1.581 local terms energy: -154.871153 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -988.224319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.224319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.824319 (E_RNA) where: Base-Base interactions energy: -615.200 where: short stacking energy: -268.877 Base-Backbone interact. energy: 0.668 local terms energy: -251.292738 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -69.543 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -951.645500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.645500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.645500 (E_RNA) where: Base-Base interactions energy: -573.747 where: short stacking energy: -268.153 Base-Backbone interact. energy: -3.172 local terms energy: -266.726728 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -78.492 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -867.239356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.239356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.039356 (E_RNA) where: Base-Base interactions energy: -516.885 where: short stacking energy: -241.245 Base-Backbone interact. energy: -0.034 local terms energy: -235.120394 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -63.750 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -818.086261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.086261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.486261 (E_RNA) where: Base-Base interactions energy: -508.117 where: short stacking energy: -232.706 Base-Backbone interact. energy: -1.420 local terms energy: -214.949401 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -794.799459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.799459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.799459 (E_RNA) where: Base-Base interactions energy: -447.723 where: short stacking energy: -208.276 Base-Backbone interact. energy: -1.261 local terms energy: -228.816353 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -769.928923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.928923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.328923 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -198.622 Base-Backbone interact. energy: 0.114 local terms energy: -220.578721 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -706.205921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.205921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005921 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -193.658 Base-Backbone interact. energy: 2.129 local terms energy: -176.459891 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -546.229405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.229405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.229405 (E_RNA) where: Base-Base interactions energy: -273.675 where: short stacking energy: -137.796 Base-Backbone interact. energy: -1.089 local terms energy: -199.466228 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -508.658058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.658058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.058058 (E_RNA) where: Base-Base interactions energy: -258.043 where: short stacking energy: -125.606 Base-Backbone interact. energy: -0.486 local terms energy: -165.528694 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -510.054470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.054470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.454470 (E_RNA) where: Base-Base interactions energy: -256.162 where: short stacking energy: -114.596 Base-Backbone interact. energy: 0.089 local terms energy: -169.380899 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1003.555481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.555481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.155481 (E_RNA) where: Base-Base interactions energy: -624.501 where: short stacking energy: -274.935 Base-Backbone interact. energy: -2.007 local terms energy: -254.647498 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -959.984972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.984972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.784972 (E_RNA) where: Base-Base interactions energy: -567.502 where: short stacking energy: -273.301 Base-Backbone interact. energy: -1.434 local terms energy: -284.848788 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -80.227 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -874.211516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.211516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.611516 (E_RNA) where: Base-Base interactions energy: -505.671 where: short stacking energy: -240.344 Base-Backbone interact. energy: 2.294 local terms energy: -259.234116 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -794.018136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.018136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.418136 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -201.647 Base-Backbone interact. energy: -0.713 local terms energy: -231.881609 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -56.224 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -815.530300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.530300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.930300 (E_RNA) where: Base-Base interactions energy: -495.305 where: short stacking energy: -211.921 Base-Backbone interact. energy: 0.851 local terms energy: -227.475910 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -758.292165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.292165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.492165 (E_RNA) where: Base-Base interactions energy: -431.673 where: short stacking energy: -193.432 Base-Backbone interact. energy: -0.812 local terms energy: -216.006790 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -722.032445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.032445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032445 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -181.854 Base-Backbone interact. energy: 0.951 local terms energy: -201.742187 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -571.500725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.500725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.700725 (E_RNA) where: Base-Base interactions energy: -325.714 where: short stacking energy: -163.284 Base-Backbone interact. energy: -1.525 local terms energy: -179.461168 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -518.607597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.607597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.007597 (E_RNA) where: Base-Base interactions energy: -258.478 where: short stacking energy: -129.241 Base-Backbone interact. energy: -1.323 local terms energy: -174.206410 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -530.011298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.011298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.411298 (E_RNA) where: Base-Base interactions energy: -267.755 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.782 local terms energy: -176.873952 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1014.434512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.434512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.834512 (E_RNA) where: Base-Base interactions energy: -616.647 where: short stacking energy: -281.757 Base-Backbone interact. energy: -1.232 local terms energy: -275.955604 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -80.986 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -976.926674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.926674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.326674 (E_RNA) where: Base-Base interactions energy: -590.655 where: short stacking energy: -285.568 Base-Backbone interact. energy: 0.535 local terms energy: -275.206312 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -81.229 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -864.188040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.188040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.188040 (E_RNA) where: Base-Base interactions energy: -494.647 where: short stacking energy: -235.696 Base-Backbone interact. energy: 0.582 local terms energy: -253.123315 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -811.399935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.399935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.599935 (E_RNA) where: Base-Base interactions energy: -459.620 where: short stacking energy: -226.808 Base-Backbone interact. energy: -0.090 local terms energy: -232.890447 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -808.888602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.888602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.288602 (E_RNA) where: Base-Base interactions energy: -495.435 where: short stacking energy: -230.061 Base-Backbone interact. energy: -1.573 local terms energy: -218.280872 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -740.853053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.853053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.853053 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -182.147 Base-Backbone interact. energy: 0.279 local terms energy: -229.909953 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -759.247146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.247146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.847146 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -188.403 Base-Backbone interact. energy: 1.394 local terms energy: -210.632815 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -562.586626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.586626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586626 (E_RNA) where: Base-Base interactions energy: -290.066 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.196 local terms energy: -200.324352 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -562.390896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590896 (E_RNA) where: Base-Base interactions energy: -298.204 where: short stacking energy: -137.055 Base-Backbone interact. energy: -1.299 local terms energy: -171.088122 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -524.527242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.527242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.327242 (E_RNA) where: Base-Base interactions energy: -275.970 where: short stacking energy: -131.013 Base-Backbone interact. energy: -0.788 local terms energy: -168.570100 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1013.563328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.563328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.963328 (E_RNA) where: Base-Base interactions energy: -630.986 where: short stacking energy: -286.811 Base-Backbone interact. energy: 1.013 local terms energy: -262.990237 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -75.268 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -960.201968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.201968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.001968 (E_RNA) where: Base-Base interactions energy: -572.839 where: short stacking energy: -261.448 Base-Backbone interact. energy: -0.384 local terms energy: -280.779054 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -58.737 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -80.423 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -848.992052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.992052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.992052 (E_RNA) where: Base-Base interactions energy: -491.786 where: short stacking energy: -233.518 Base-Backbone interact. energy: 0.059 local terms energy: -240.265201 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -821.478618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.478618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.678618 (E_RNA) where: Base-Base interactions energy: -496.332 where: short stacking energy: -227.864 Base-Backbone interact. energy: -0.150 local terms energy: -233.196673 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -793.551143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.551143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.951143 (E_RNA) where: Base-Base interactions energy: -457.641 where: short stacking energy: -212.493 Base-Backbone interact. energy: -0.205 local terms energy: -215.105944 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -766.609298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.609298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.009298 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -183.504 Base-Backbone interact. energy: 1.498 local terms energy: -208.612744 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -695.377195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.377195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177195 (E_RNA) where: Base-Base interactions energy: -402.620 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.951 local terms energy: -176.606094 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -640.835884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.835884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.435884 (E_RNA) where: Base-Base interactions energy: -343.187 where: short stacking energy: -165.769 Base-Backbone interact. energy: -1.645 local terms energy: -191.603385 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -556.677005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.677005 (E_RNA) where: Base-Base interactions energy: -299.329 where: short stacking energy: -145.052 Base-Backbone interact. energy: 2.185 local terms energy: -187.533261 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -556.170869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.170869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.570869 (E_RNA) where: Base-Base interactions energy: -294.801 where: short stacking energy: -125.345 Base-Backbone interact. energy: -1.314 local terms energy: -157.455849 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1010.018554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.018554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.618554 (E_RNA) where: Base-Base interactions energy: -607.163 where: short stacking energy: -279.824 Base-Backbone interact. energy: 0.512 local terms energy: -280.967823 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -80.892 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -950.738756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.738756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.938756 (E_RNA) where: Base-Base interactions energy: -572.803 where: short stacking energy: -262.261 Base-Backbone interact. energy: 0.131 local terms energy: -268.266172 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -870.517600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.517600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.317600 (E_RNA) where: Base-Base interactions energy: -505.766 where: short stacking energy: -239.168 Base-Backbone interact. energy: -0.041 local terms energy: -249.510501 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -811.084714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.084714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.484714 (E_RNA) where: Base-Base interactions energy: -481.833 where: short stacking energy: -223.600 Base-Backbone interact. energy: -2.170 local terms energy: -233.481563 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -801.276792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.276792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.676792 (E_RNA) where: Base-Base interactions energy: -451.258 where: short stacking energy: -208.609 Base-Backbone interact. energy: 1.027 local terms energy: -230.446135 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -56.237 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -787.307212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.307212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.707212 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -196.935 Base-Backbone interact. energy: -1.159 local terms energy: -235.827779 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -705.332398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.332398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132398 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -192.467 Base-Backbone interact. energy: -0.441 local terms energy: -193.881762 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -682.384957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.384957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.184957 (E_RNA) where: Base-Base interactions energy: -379.404 where: short stacking energy: -156.797 Base-Backbone interact. energy: -3.175 local terms energy: -184.606089 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -596.715709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.515709 (E_RNA) where: Base-Base interactions energy: -316.469 where: short stacking energy: -143.651 Base-Backbone interact. energy: 0.275 local terms energy: -183.321220 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -530.883919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.883919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.883919 (E_RNA) where: Base-Base interactions energy: -273.119 where: short stacking energy: -126.813 Base-Backbone interact. energy: -1.490 local terms energy: -184.274095 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1020.633515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.633515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.833515 (E_RNA) where: Base-Base interactions energy: -616.278 where: short stacking energy: -284.651 Base-Backbone interact. energy: -0.359 local terms energy: -285.197149 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -78.573 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -914.034584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.034584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.034584 (E_RNA) where: Base-Base interactions energy: -534.666 where: short stacking energy: -247.574 Base-Backbone interact. energy: -0.064 local terms energy: -262.303957 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -951.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.749162 (E_RNA) where: Base-Base interactions energy: -569.205 where: short stacking energy: -279.162 Base-Backbone interact. energy: 0.120 local terms energy: -270.663587 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -77.443 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -820.688066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.688066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.088066 (E_RNA) where: Base-Base interactions energy: -511.913 where: short stacking energy: -230.155 Base-Backbone interact. energy: -0.080 local terms energy: -215.095723 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -54.217 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -815.074821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.074821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.674821 (E_RNA) where: Base-Base interactions energy: -456.160 where: short stacking energy: -202.861 Base-Backbone interact. energy: 0.771 local terms energy: -237.285266 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -749.683557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.683557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.683557 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -191.322 Base-Backbone interact. energy: -1.068 local terms energy: -222.783508 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -751.784208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.784208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.384208 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -194.725 Base-Backbone interact. energy: -0.631 local terms energy: -207.015349 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -727.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.030737 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -158.868 Base-Backbone interact. energy: -1.787 local terms energy: -198.853271 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -611.658044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.658044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.058044 (E_RNA) where: Base-Base interactions energy: -309.415 where: short stacking energy: -130.869 Base-Backbone interact. energy: 0.586 local terms energy: -200.229147 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -545.495912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.495912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.095912 (E_RNA) where: Base-Base interactions energy: -291.983 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.998 local terms energy: -184.114459 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1010.178379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.178379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.778379 (E_RNA) where: Base-Base interactions energy: -617.533 where: short stacking energy: -277.621 Base-Backbone interact. energy: -0.634 local terms energy: -269.610699 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -888.035486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.035486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.435486 (E_RNA) where: Base-Base interactions energy: -519.285 where: short stacking energy: -246.146 Base-Backbone interact. energy: 0.038 local terms energy: -248.188356 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -953.097231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.097231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.297231 (E_RNA) where: Base-Base interactions energy: -571.819 where: short stacking energy: -268.244 Base-Backbone interact. energy: 0.340 local terms energy: -271.818103 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -76.062 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -787.730488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.730488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.930488 (E_RNA) where: Base-Base interactions energy: -483.098 where: short stacking energy: -226.356 Base-Backbone interact. energy: 1.017 local terms energy: -213.849352 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -752.332489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.332489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.532489 (E_RNA) where: Base-Base interactions energy: -398.034 where: short stacking energy: -190.205 Base-Backbone interact. energy: -0.505 local terms energy: -234.992664 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -778.691966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.691966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.691966 (E_RNA) where: Base-Base interactions energy: -451.072 where: short stacking energy: -194.170 Base-Backbone interact. energy: 2.269 local terms energy: -212.888594 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -731.213709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.213709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813709 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -179.129 Base-Backbone interact. energy: 0.327 local terms energy: -214.364311 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -691.118958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.118958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918958 (E_RNA) where: Base-Base interactions energy: -388.403 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.427 local terms energy: -187.089096 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -615.545537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.545537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.945537 (E_RNA) where: Base-Base interactions energy: -325.234 where: short stacking energy: -127.914 Base-Backbone interact. energy: -0.880 local terms energy: -177.831302 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -499.833861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.833861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.833861 (E_RNA) where: Base-Base interactions energy: -268.283 where: short stacking energy: -121.654 Base-Backbone interact. energy: 2.053 local terms energy: -161.603779 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -13.880 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1002.487775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.487775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.887775 (E_RNA) where: Base-Base interactions energy: -621.407 where: short stacking energy: -278.792 Base-Backbone interact. energy: -0.549 local terms energy: -259.931692 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -944.088040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.088040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.288040 (E_RNA) where: Base-Base interactions energy: -557.508 where: short stacking energy: -267.571 Base-Backbone interact. energy: 1.692 local terms energy: -278.471950 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -76.821 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -869.382465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.382465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.582465 (E_RNA) where: Base-Base interactions energy: -511.680 where: short stacking energy: -232.093 Base-Backbone interact. energy: 2.328 local terms energy: -241.230742 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -56.425 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -805.657708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.657708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.057708 (E_RNA) where: Base-Base interactions energy: -484.347 where: short stacking energy: -202.094 Base-Backbone interact. energy: -0.356 local terms energy: -227.354747 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -744.869798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.869798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.669798 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -194.510 Base-Backbone interact. energy: -0.549 local terms energy: -215.941913 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -779.396033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.396033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.796033 (E_RNA) where: Base-Base interactions energy: -472.870 where: short stacking energy: -209.506 Base-Backbone interact. energy: 2.645 local terms energy: -188.570757 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -739.186829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.186829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.586829 (E_RNA) where: Base-Base interactions energy: -409.665 where: short stacking energy: -174.466 Base-Backbone interact. energy: -1.527 local terms energy: -207.395061 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -700.747638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.747638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.747638 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -175.607 Base-Backbone interact. energy: 7.916 local terms energy: -179.518706 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -608.114120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.114120 (E_RNA) where: Base-Base interactions energy: -327.366 where: short stacking energy: -141.866 Base-Backbone interact. energy: -1.663 local terms energy: -171.085280 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -534.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.318682 (E_RNA) where: Base-Base interactions energy: -298.902 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.659 local terms energy: -164.757973 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1045.957370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.957370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.157370 (E_RNA) where: Base-Base interactions energy: -631.011 where: short stacking energy: -292.505 Base-Backbone interact. energy: 0.179 local terms energy: -296.325576 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -47.039 tors. eta vs tors. theta energy: -80.976 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -966.965656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.965656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.965656 (E_RNA) where: Base-Base interactions energy: -595.636 where: short stacking energy: -266.497 Base-Backbone interact. energy: -0.857 local terms energy: -262.473324 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -76.832 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -882.763568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.763568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.163568 (E_RNA) where: Base-Base interactions energy: -513.252 where: short stacking energy: -248.520 Base-Backbone interact. energy: 1.219 local terms energy: -250.130411 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -819.555522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.555522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.355522 (E_RNA) where: Base-Base interactions energy: -507.504 where: short stacking energy: -230.558 Base-Backbone interact. energy: 1.425 local terms energy: -225.276232 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -795.167913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.167913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.767913 (E_RNA) where: Base-Base interactions energy: -453.527 where: short stacking energy: -207.279 Base-Backbone interact. energy: 1.725 local terms energy: -220.966114 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -721.793387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.793387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.793387 (E_RNA) where: Base-Base interactions energy: -393.928 where: short stacking energy: -170.511 Base-Backbone interact. energy: -3.322 local terms energy: -207.543223 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -774.274448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.274448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.874448 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -188.122 Base-Backbone interact. energy: 0.788 local terms energy: -221.476219 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -741.714460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.714460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.914460 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.798 local terms energy: -206.297865 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -644.357300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.357300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.557300 (E_RNA) where: Base-Base interactions energy: -345.459 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.649 local terms energy: -179.450030 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -530.119985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.119985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.119985 (E_RNA) where: Base-Base interactions energy: -279.487 where: short stacking energy: -145.722 Base-Backbone interact. energy: 0.566 local terms energy: -179.199188 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1036.091137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.091137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.691137 (E_RNA) where: Base-Base interactions energy: -641.218 where: short stacking energy: -293.520 Base-Backbone interact. energy: 0.920 local terms energy: -273.392755 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -982.628121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.628121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.628121 (E_RNA) where: Base-Base interactions energy: -581.490 where: short stacking energy: -263.640 Base-Backbone interact. energy: -1.797 local terms energy: -291.340878 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -77.029 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -873.831864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.831864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.431864 (E_RNA) where: Base-Base interactions energy: -511.075 where: short stacking energy: -238.642 Base-Backbone interact. energy: 0.633 local terms energy: -240.989389 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -854.193537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.193537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.593537 (E_RNA) where: Base-Base interactions energy: -499.984 where: short stacking energy: -236.198 Base-Backbone interact. energy: 0.321 local terms energy: -233.930949 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -820.056001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.056001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.456001 (E_RNA) where: Base-Base interactions energy: -493.009 where: short stacking energy: -224.123 Base-Backbone interact. energy: -1.074 local terms energy: -232.373363 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -826.440914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.440914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.040914 (E_RNA) where: Base-Base interactions energy: -467.491 where: short stacking energy: -207.491 Base-Backbone interact. energy: -0.166 local terms energy: -236.383928 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -730.319554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.319554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.119554 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -184.545 Base-Backbone interact. energy: -1.208 local terms energy: -210.676259 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -730.851982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.851982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.251982 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -172.607 Base-Backbone interact. energy: 0.311 local terms energy: -194.860601 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -688.191371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.191371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.591371 (E_RNA) where: Base-Base interactions energy: -386.923 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.447 local terms energy: -189.221753 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -520.378916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.378916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.378916 (E_RNA) where: Base-Base interactions energy: -274.895 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.782 local terms energy: -172.702324 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1028.204681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.204681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.604681 (E_RNA) where: Base-Base interactions energy: -625.674 where: short stacking energy: -280.014 Base-Backbone interact. energy: -1.122 local terms energy: -280.808154 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -81.445 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -973.616076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.616076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.616076 (E_RNA) where: Base-Base interactions energy: -585.841 where: short stacking energy: -284.952 Base-Backbone interact. energy: -1.893 local terms energy: -277.881945 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -78.840 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -884.492298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.492298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.892298 (E_RNA) where: Base-Base interactions energy: -524.243 where: short stacking energy: -241.257 Base-Backbone interact. energy: 0.727 local terms energy: -240.376436 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -870.237001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.237001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.837001 (E_RNA) where: Base-Base interactions energy: -495.297 where: short stacking energy: -225.703 Base-Backbone interact. energy: 0.306 local terms energy: -252.846487 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -67.163 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -837.362842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.362842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.562842 (E_RNA) where: Base-Base interactions energy: -492.149 where: short stacking energy: -236.101 Base-Backbone interact. energy: -0.614 local terms energy: -225.800099 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -808.788721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.788721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.188721 (E_RNA) where: Base-Base interactions energy: -472.266 where: short stacking energy: -221.643 Base-Backbone interact. energy: -0.934 local terms energy: -241.988791 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -753.513252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.513252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.113252 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -186.209 Base-Backbone interact. energy: -0.950 local terms energy: -218.298302 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -712.825690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.825690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.425690 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.337 local terms energy: -211.701720 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -673.530403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.530403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.930403 (E_RNA) where: Base-Base interactions energy: -363.331 where: short stacking energy: -161.102 Base-Backbone interact. energy: 1.545 local terms energy: -191.143867 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -504.371655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.371655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.371655 (E_RNA) where: Base-Base interactions energy: -267.999 where: short stacking energy: -137.135 Base-Backbone interact. energy: 0.112 local terms energy: -164.484876 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1024.497721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.497721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.697721 (E_RNA) where: Base-Base interactions energy: -615.187 where: short stacking energy: -277.511 Base-Backbone interact. energy: -2.692 local terms energy: -287.818815 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -77.374 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -975.710423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.710423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.710423 (E_RNA) where: Base-Base interactions energy: -592.518 where: short stacking energy: -280.239 Base-Backbone interact. energy: -0.343 local terms energy: -274.850081 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -80.005 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -906.755826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.755826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.355826 (E_RNA) where: Base-Base interactions energy: -537.588 where: short stacking energy: -224.873 Base-Backbone interact. energy: 1.892 local terms energy: -248.660053 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -62.122 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -866.378624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.378624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.778624 (E_RNA) where: Base-Base interactions energy: -513.095 where: short stacking energy: -251.936 Base-Backbone interact. energy: 1.578 local terms energy: -243.260722 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -849.069145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.069145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.469145 (E_RNA) where: Base-Base interactions energy: -493.054 where: short stacking energy: -234.382 Base-Backbone interact. energy: -0.726 local terms energy: -234.689634 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -763.542067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.542067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.142067 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -204.470 Base-Backbone interact. energy: -0.907 local terms energy: -220.261703 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -704.664940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.664940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.064940 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -194.357 Base-Backbone interact. energy: 0.116 local terms energy: -186.660989 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -693.601936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.601936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401936 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -161.717 Base-Backbone interact. energy: 0.150 local terms energy: -206.097011 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -711.324513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.324513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724513 (E_RNA) where: Base-Base interactions energy: -395.359 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.237 local terms energy: -195.128385 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -522.344074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.344074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.744074 (E_RNA) where: Base-Base interactions energy: -288.094 where: short stacking energy: -118.878 Base-Backbone interact. energy: -0.314 local terms energy: -149.335942 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1006.531154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.531154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.731154 (E_RNA) where: Base-Base interactions energy: -611.140 where: short stacking energy: -298.604 Base-Backbone interact. energy: 0.685 local terms energy: -286.276367 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -998.784430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.784430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.184430 (E_RNA) where: Base-Base interactions energy: -604.493 where: short stacking energy: -268.871 Base-Backbone interact. energy: 0.417 local terms energy: -274.108173 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -876.974481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.974481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.374481 (E_RNA) where: Base-Base interactions energy: -500.328 where: short stacking energy: -247.876 Base-Backbone interact. energy: -0.816 local terms energy: -255.230839 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -66.905 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -905.156343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.156343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.756343 (E_RNA) where: Base-Base interactions energy: -549.010 where: short stacking energy: -240.450 Base-Backbone interact. energy: 1.567 local terms energy: -235.313107 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -842.915480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.915480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.315480 (E_RNA) where: Base-Base interactions energy: -488.315 where: short stacking energy: -234.418 Base-Backbone interact. energy: -0.538 local terms energy: -233.463216 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -784.286234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.286234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.486234 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -208.026 Base-Backbone interact. energy: -0.002 local terms energy: -230.808188 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -691.919353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.919353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.319353 (E_RNA) where: Base-Base interactions energy: -397.033 where: short stacking energy: -183.282 Base-Backbone interact. energy: -1.269 local terms energy: -200.017062 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -713.097558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.097558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097558 (E_RNA) where: Base-Base interactions energy: -390.735 where: short stacking energy: -182.049 Base-Backbone interact. energy: -1.051 local terms energy: -204.311796 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -712.226362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.226362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.626362 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.253 local terms energy: -211.062470 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -592.008494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.008494 (E_RNA) where: Base-Base interactions energy: -322.945 where: short stacking energy: -132.633 Base-Backbone interact. energy: -0.711 local terms energy: -160.352192 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -999.977213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.977213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.577213 (E_RNA) where: Base-Base interactions energy: -626.434 where: short stacking energy: -283.736 Base-Backbone interact. energy: -0.995 local terms energy: -268.148093 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -79.369 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -975.134529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.134529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.734529 (E_RNA) where: Base-Base interactions energy: -576.997 where: short stacking energy: -267.213 Base-Backbone interact. energy: -3.566 local terms energy: -272.171393 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -72.311 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -877.458106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.458106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.858106 (E_RNA) where: Base-Base interactions energy: -501.929 where: short stacking energy: -240.678 Base-Backbone interact. energy: -0.433 local terms energy: -254.495742 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -68.475 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -922.815492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.815492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.415492 (E_RNA) where: Base-Base interactions energy: -557.894 where: short stacking energy: -248.237 Base-Backbone interact. energy: 0.826 local terms energy: -243.347187 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -68.238 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -827.195754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.195754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.595754 (E_RNA) where: Base-Base interactions energy: -457.848 where: short stacking energy: -226.984 Base-Backbone interact. energy: -0.674 local terms energy: -248.073095 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -783.487234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.487234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.087234 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -206.998 Base-Backbone interact. energy: -1.040 local terms energy: -221.975585 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -702.790148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.790148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190148 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -193.899 Base-Backbone interact. energy: -1.573 local terms energy: -200.580612 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -724.531487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.531487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.931487 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -174.784 Base-Backbone interact. energy: -0.613 local terms energy: -209.438634 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -652.630062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.630062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.830062 (E_RNA) where: Base-Base interactions energy: -367.791 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.165 local terms energy: -174.873523 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -607.266675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.266675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.466675 (E_RNA) where: Base-Base interactions energy: -336.386 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.592 local terms energy: -160.488526 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1000.480406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.480406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.080406 (E_RNA) where: Base-Base interactions energy: -602.594 where: short stacking energy: -259.267 Base-Backbone interact. energy: -1.706 local terms energy: -273.780755 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -978.319567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.319567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.519567 (E_RNA) where: Base-Base interactions energy: -590.447 where: short stacking energy: -271.758 Base-Backbone interact. energy: -0.287 local terms energy: -277.785446 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -84.145 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -904.393551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.393551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.993551 (E_RNA) where: Base-Base interactions energy: -539.123 where: short stacking energy: -246.001 Base-Backbone interact. energy: 0.576 local terms energy: -243.446413 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -874.099755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.099755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.299755 (E_RNA) where: Base-Base interactions energy: -511.523 where: short stacking energy: -239.396 Base-Backbone interact. energy: 0.751 local terms energy: -244.527361 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -782.020405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.020405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.420405 (E_RNA) where: Base-Base interactions energy: -438.118 where: short stacking energy: -203.345 Base-Backbone interact. energy: -1.435 local terms energy: -221.867989 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -780.085433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.085433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.285433 (E_RNA) where: Base-Base interactions energy: -453.469 where: short stacking energy: -218.051 Base-Backbone interact. energy: 1.601 local terms energy: -209.417623 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -704.486108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.486108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.686108 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -173.737 Base-Backbone interact. energy: -0.484 local terms energy: -189.991936 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -670.357829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.357829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.757829 (E_RNA) where: Base-Base interactions energy: -391.397 where: short stacking energy: -174.573 Base-Backbone interact. energy: -1.796 local terms energy: -183.565355 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -641.939258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.939258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.339258 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.274 local terms energy: -170.408061 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -660.329387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.329387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.729387 (E_RNA) where: Base-Base interactions energy: -366.159 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.183 local terms energy: -173.387454 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1028.662286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.662286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.062286 (E_RNA) where: Base-Base interactions energy: -620.685 where: short stacking energy: -266.755 Base-Backbone interact. energy: -1.292 local terms energy: -286.084554 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -978.376325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.376325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.376325 (E_RNA) where: Base-Base interactions energy: -597.719 where: short stacking energy: -267.696 Base-Backbone interact. energy: -1.140 local terms energy: -271.516614 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -83.957 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -946.187659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.187659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.787659 (E_RNA) where: Base-Base interactions energy: -564.356 where: short stacking energy: -255.697 Base-Backbone interact. energy: 0.229 local terms energy: -259.661174 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -75.823 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -890.023259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.023259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.223259 (E_RNA) where: Base-Base interactions energy: -528.781 where: short stacking energy: -240.146 Base-Backbone interact. energy: 2.380 local terms energy: -244.822170 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -799.231716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.231716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.231716 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -215.013 Base-Backbone interact. energy: -0.351 local terms energy: -243.984640 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -812.604898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.604898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.004898 (E_RNA) where: Base-Base interactions energy: -454.587 where: short stacking energy: -203.687 Base-Backbone interact. energy: 0.939 local terms energy: -238.356186 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -742.647661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.647661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.247661 (E_RNA) where: Base-Base interactions energy: -408.596 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.998 local terms energy: -210.654151 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -666.080000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.080000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.480000 (E_RNA) where: Base-Base interactions energy: -359.901 where: short stacking energy: -167.175 Base-Backbone interact. energy: -1.173 local terms energy: -193.405724 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -652.360918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.360918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.760918 (E_RNA) where: Base-Base interactions energy: -370.254 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.088 local terms energy: -188.418929 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -653.406791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.406791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206791 (E_RNA) where: Base-Base interactions energy: -351.982 where: short stacking energy: -143.651 Base-Backbone interact. energy: 0.394 local terms energy: -186.618736 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1013.736963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.736963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.136963 (E_RNA) where: Base-Base interactions energy: -622.973 where: short stacking energy: -281.956 Base-Backbone interact. energy: -1.213 local terms energy: -268.950953 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -74.795 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -983.596875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.596875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.396875 (E_RNA) where: Base-Base interactions energy: -586.277 where: short stacking energy: -268.177 Base-Backbone interact. energy: 0.665 local terms energy: -291.785444 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -83.323 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -942.343517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.343517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.943517 (E_RNA) where: Base-Base interactions energy: -566.227 where: short stacking energy: -259.853 Base-Backbone interact. energy: 1.118 local terms energy: -254.834100 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -917.277540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.277540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.677540 (E_RNA) where: Base-Base interactions energy: -536.023 where: short stacking energy: -245.415 Base-Backbone interact. energy: 0.695 local terms energy: -261.349556 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -846.122463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.122463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.722463 (E_RNA) where: Base-Base interactions energy: -479.275 where: short stacking energy: -217.029 Base-Backbone interact. energy: -1.493 local terms energy: -242.954256 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -64.306 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -779.955539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.955539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.955539 (E_RNA) where: Base-Base interactions energy: -447.603 where: short stacking energy: -214.180 Base-Backbone interact. energy: 0.975 local terms energy: -216.327319 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -781.734357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.734357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.134357 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -191.661 Base-Backbone interact. energy: 0.006 local terms energy: -225.675967 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -648.802745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.802745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.402745 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -139.604 Base-Backbone interact. energy: 0.969 local terms energy: -183.046421 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -670.330261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.330261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.730261 (E_RNA) where: Base-Base interactions energy: -368.150 where: short stacking energy: -165.884 Base-Backbone interact. energy: 2.345 local terms energy: -183.924746 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -606.568500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.568500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.568500 (E_RNA) where: Base-Base interactions energy: -341.136 where: short stacking energy: -138.323 Base-Backbone interact. energy: 0.125 local terms energy: -184.557592 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1031.629985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.629985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.029985 (E_RNA) where: Base-Base interactions energy: -632.193 where: short stacking energy: -286.911 Base-Backbone interact. energy: -1.960 local terms energy: -276.877366 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -77.276 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -953.596018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.596018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.196018 (E_RNA) where: Base-Base interactions energy: -562.110 where: short stacking energy: -259.489 Base-Backbone interact. energy: 0.444 local terms energy: -269.530034 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -952.152384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.152384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.952384 (E_RNA) where: Base-Base interactions energy: -581.324 where: short stacking energy: -270.697 Base-Backbone interact. energy: -1.461 local terms energy: -263.167256 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -916.755872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.755872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.955872 (E_RNA) where: Base-Base interactions energy: -548.951 where: short stacking energy: -243.520 Base-Backbone interact. energy: -2.185 local terms energy: -246.820186 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -861.233661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.233661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.833661 (E_RNA) where: Base-Base interactions energy: -504.483 where: short stacking energy: -245.309 Base-Backbone interact. energy: -0.332 local terms energy: -234.018866 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -745.685405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.685405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.685405 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -181.529 Base-Backbone interact. energy: 0.707 local terms energy: -226.105740 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -768.183079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.183079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.783079 (E_RNA) where: Base-Base interactions energy: -442.972 where: short stacking energy: -196.254 Base-Backbone interact. energy: 1.407 local terms energy: -204.217399 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -716.227881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.227881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.827881 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -181.436 Base-Backbone interact. energy: 2.769 local terms energy: -192.298408 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -654.485410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.485410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.885410 (E_RNA) where: Base-Base interactions energy: -356.904 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.070 local terms energy: -185.911879 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -608.884246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.884246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.084246 (E_RNA) where: Base-Base interactions energy: -359.337 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.484 local terms energy: -166.263755 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1011.089326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.089326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.689326 (E_RNA) where: Base-Base interactions energy: -618.287 where: short stacking energy: -273.667 Base-Backbone interact. energy: -1.449 local terms energy: -268.953202 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -73.621 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -949.098224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.098224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.698224 (E_RNA) where: Base-Base interactions energy: -570.480 where: short stacking energy: -253.080 Base-Backbone interact. energy: 0.792 local terms energy: -257.010549 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -955.139239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.139239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.939239 (E_RNA) where: Base-Base interactions energy: -577.663 where: short stacking energy: -261.794 Base-Backbone interact. energy: 0.929 local terms energy: -272.205070 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -84.197 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -905.321241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.321241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.521241 (E_RNA) where: Base-Base interactions energy: -545.108 where: short stacking energy: -240.909 Base-Backbone interact. energy: -1.410 local terms energy: -240.002930 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -861.076820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.076820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.476820 (E_RNA) where: Base-Base interactions energy: -491.319 where: short stacking energy: -234.300 Base-Backbone interact. energy: 0.987 local terms energy: -250.144919 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -765.516396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.516396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.116396 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -214.512 Base-Backbone interact. energy: -0.306 local terms energy: -202.172537 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -767.366607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.366607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.966607 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -206.603 Base-Backbone interact. energy: 2.713 local terms energy: -222.738358 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -710.143943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.143943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.943943 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -179.977 Base-Backbone interact. energy: 2.503 local terms energy: -200.227661 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -683.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914800 (E_RNA) where: Base-Base interactions energy: -375.179 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.882 local terms energy: -188.853665 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -641.065735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.065735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265735 (E_RNA) where: Base-Base interactions energy: -375.455 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.542 local terms energy: -173.268691 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1017.007195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.007195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.207195 (E_RNA) where: Base-Base interactions energy: -619.610 where: short stacking energy: -282.509 Base-Backbone interact. energy: 1.501 local terms energy: -280.097997 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -964.463047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.463047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.463047 (E_RNA) where: Base-Base interactions energy: -581.385 where: short stacking energy: -259.495 Base-Backbone interact. energy: 0.901 local terms energy: -275.979222 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -955.434447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.434447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.034447 (E_RNA) where: Base-Base interactions energy: -570.593 where: short stacking energy: -275.375 Base-Backbone interact. energy: 0.729 local terms energy: -263.170620 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -911.657667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.657667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.257667 (E_RNA) where: Base-Base interactions energy: -546.597 where: short stacking energy: -238.862 Base-Backbone interact. energy: -0.710 local terms energy: -241.951335 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -869.435622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.435622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.835622 (E_RNA) where: Base-Base interactions energy: -501.478 where: short stacking energy: -230.744 Base-Backbone interact. energy: 0.141 local terms energy: -247.498126 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -765.853959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.853959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.453959 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -195.855 Base-Backbone interact. energy: -1.097 local terms energy: -227.277864 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -758.060424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.060424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.860424 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -191.859 Base-Backbone interact. energy: -1.419 local terms energy: -214.217545 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -696.656043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.656043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.056043 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.495 local terms energy: -201.006710 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -632.846848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.846848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846848 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -138.472 Base-Backbone interact. energy: 0.342 local terms energy: -184.329018 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -633.209144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.209144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.809144 (E_RNA) where: Base-Base interactions energy: -350.780 where: short stacking energy: -147.718 Base-Backbone interact. energy: 2.132 local terms energy: -198.161550 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -967.306639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.306639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.506639 (E_RNA) where: Base-Base interactions energy: -573.362 where: short stacking energy: -266.439 Base-Backbone interact. energy: -1.683 local terms energy: -282.461171 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -75.916 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1008.881398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.881398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.481398 (E_RNA) where: Base-Base interactions energy: -605.598 where: short stacking energy: -285.475 Base-Backbone interact. energy: -1.332 local terms energy: -279.550830 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -78.381 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -940.655983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.655983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.055983 (E_RNA) where: Base-Base interactions energy: -564.974 where: short stacking energy: -248.054 Base-Backbone interact. energy: -0.015 local terms energy: -255.067285 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -71.134 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -893.731820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.731820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.331820 (E_RNA) where: Base-Base interactions energy: -538.138 where: short stacking energy: -236.866 Base-Backbone interact. energy: 2.016 local terms energy: -235.209606 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -59.242 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -868.646595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.646595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.846595 (E_RNA) where: Base-Base interactions energy: -503.184 where: short stacking energy: -225.814 Base-Backbone interact. energy: 1.321 local terms energy: -247.982832 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -63.542 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -742.999329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.999329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599329 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -189.563 Base-Backbone interact. energy: -1.120 local terms energy: -219.272823 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -760.741938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.741938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.741938 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -207.903 Base-Backbone interact. energy: -0.142 local terms energy: -214.785307 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -676.571341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.571341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171341 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -155.804 Base-Backbone interact. energy: -1.180 local terms energy: -183.835627 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -639.991983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.991983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591983 (E_RNA) where: Base-Base interactions energy: -344.798 where: short stacking energy: -159.402 Base-Backbone interact. energy: 3.264 local terms energy: -185.058037 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -637.091570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.091570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.491570 (E_RNA) where: Base-Base interactions energy: -356.979 where: short stacking energy: -151.078 Base-Backbone interact. energy: -1.258 local terms energy: -194.253977 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -967.220910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.220910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.220910 (E_RNA) where: Base-Base interactions energy: -589.553 where: short stacking energy: -261.555 Base-Backbone interact. energy: -0.962 local terms energy: -268.705358 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -76.321 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -997.664661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.664661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.264661 (E_RNA) where: Base-Base interactions energy: -607.891 where: short stacking energy: -263.423 Base-Backbone interact. energy: -0.684 local terms energy: -266.689475 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -74.453 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -936.230953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.230953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.630953 (E_RNA) where: Base-Base interactions energy: -558.997 where: short stacking energy: -256.174 Base-Backbone interact. energy: 0.697 local terms energy: -257.330699 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -896.443987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.443987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.843987 (E_RNA) where: Base-Base interactions energy: -535.443 where: short stacking energy: -227.680 Base-Backbone interact. energy: 1.014 local terms energy: -241.414673 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -814.174304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.174304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.774304 (E_RNA) where: Base-Base interactions energy: -459.966 where: short stacking energy: -200.840 Base-Backbone interact. energy: 1.048 local terms energy: -232.855929 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -764.591946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.591946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.991946 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -194.550 Base-Backbone interact. energy: -1.146 local terms energy: -220.585337 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -743.803259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.003259 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -171.842 Base-Backbone interact. energy: 1.227 local terms energy: -227.898344 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -684.312759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.312759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912759 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -156.435 Base-Backbone interact. energy: 0.616 local terms energy: -190.006587 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -640.333145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.333145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.733145 (E_RNA) where: Base-Base interactions energy: -353.222 where: short stacking energy: -151.592 Base-Backbone interact. energy: 2.511 local terms energy: -178.022844 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -633.747449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.747449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.547449 (E_RNA) where: Base-Base interactions energy: -350.590 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.409 local terms energy: -194.548277 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1013.129626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.129626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.329626 (E_RNA) where: Base-Base interactions energy: -620.214 where: short stacking energy: -275.271 Base-Backbone interact. energy: 1.838 local terms energy: -275.953890 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -49.983 tors. eta vs tors. theta energy: -74.537 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -951.639201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.639201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.039201 (E_RNA) where: Base-Base interactions energy: -570.835 where: short stacking energy: -260.935 Base-Backbone interact. energy: 1.360 local terms energy: -270.564213 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -73.760 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -928.376247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.376247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.776247 (E_RNA) where: Base-Base interactions energy: -555.525 where: short stacking energy: -246.486 Base-Backbone interact. energy: -0.571 local terms energy: -251.680263 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -68.504 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -917.792445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.792445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.392445 (E_RNA) where: Base-Base interactions energy: -571.695 where: short stacking energy: -255.331 Base-Backbone interact. energy: 0.058 local terms energy: -223.756253 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -71.064 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -848.710723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.710723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.710723 (E_RNA) where: Base-Base interactions energy: -479.049 where: short stacking energy: -216.207 Base-Backbone interact. energy: -0.509 local terms energy: -252.152101 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -755.109003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.109003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.509003 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -181.329 Base-Backbone interact. energy: 1.492 local terms energy: -214.060822 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -754.739519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.739519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.939519 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -210.842 Base-Backbone interact. energy: 1.911 local terms energy: -202.022275 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -717.078190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.078190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.278190 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.815 local terms energy: -201.072871 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -647.761673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.761673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.161673 (E_RNA) where: Base-Base interactions energy: -365.608 where: short stacking energy: -164.002 Base-Backbone interact. energy: -2.114 local terms energy: -186.439824 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -607.060073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.060073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.660073 (E_RNA) where: Base-Base interactions energy: -323.519 where: short stacking energy: -139.647 Base-Backbone interact. energy: 1.881 local terms energy: -181.022190 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1017.749032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.749032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.949032 (E_RNA) where: Base-Base interactions energy: -617.584 where: short stacking energy: -264.685 Base-Backbone interact. energy: 1.887 local terms energy: -283.251775 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -74.771 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -963.401910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.401910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.801910 (E_RNA) where: Base-Base interactions energy: -570.554 where: short stacking energy: -247.485 Base-Backbone interact. energy: 0.803 local terms energy: -273.050699 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -76.563 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -944.714044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.714044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.914044 (E_RNA) where: Base-Base interactions energy: -574.004 where: short stacking energy: -256.670 Base-Backbone interact. energy: 0.381 local terms energy: -261.290901 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -77.625 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -921.667246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.667246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.867246 (E_RNA) where: Base-Base interactions energy: -552.582 where: short stacking energy: -227.908 Base-Backbone interact. energy: 0.621 local terms energy: -250.906558 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -822.975769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.975769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.175769 (E_RNA) where: Base-Base interactions energy: -468.798 where: short stacking energy: -228.572 Base-Backbone interact. energy: -0.173 local terms energy: -235.205588 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -765.962282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.962282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.362282 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -204.494 Base-Backbone interact. energy: -0.860 local terms energy: -217.722911 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -775.468823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.468823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.068823 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -198.215 Base-Backbone interact. energy: 0.080 local terms energy: -215.650374 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -656.064482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.064482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064482 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.944 local terms energy: -184.376736 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -731.237603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.237603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.437603 (E_RNA) where: Base-Base interactions energy: -406.891 where: short stacking energy: -184.890 Base-Backbone interact. energy: 6.408 local terms energy: -211.954790 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -620.506101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.506101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.306101 (E_RNA) where: Base-Base interactions energy: -335.324 where: short stacking energy: -150.838 Base-Backbone interact. energy: 2.878 local terms energy: -190.859959 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1005.731065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.731065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.131065 (E_RNA) where: Base-Base interactions energy: -614.244 where: short stacking energy: -279.098 Base-Backbone interact. energy: -0.873 local terms energy: -270.014032 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -945.821252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.821252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.421252 (E_RNA) where: Base-Base interactions energy: -565.044 where: short stacking energy: -243.812 Base-Backbone interact. energy: -1.011 local terms energy: -257.366772 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -69.147 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -958.137592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.137592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.537592 (E_RNA) where: Base-Base interactions energy: -589.253 where: short stacking energy: -270.068 Base-Backbone interact. energy: -0.644 local terms energy: -256.640658 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -79.231 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -938.276364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.276364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.476364 (E_RNA) where: Base-Base interactions energy: -563.935 where: short stacking energy: -251.393 Base-Backbone interact. energy: 0.147 local terms energy: -255.688656 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -67.150 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -844.860062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.860062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.860062 (E_RNA) where: Base-Base interactions energy: -480.413 where: short stacking energy: -233.156 Base-Backbone interact. energy: -0.267 local terms energy: -247.179934 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -808.912792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.912792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.312792 (E_RNA) where: Base-Base interactions energy: -436.173 where: short stacking energy: -212.996 Base-Backbone interact. energy: -0.671 local terms energy: -251.468458 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -735.852288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.852288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.052288 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -200.352 Base-Backbone interact. energy: -0.158 local terms energy: -209.096859 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -689.013443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.013443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413443 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -180.243 Base-Backbone interact. energy: 0.380 local terms energy: -212.899427 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -719.512299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.512299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.912299 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -183.373 Base-Backbone interact. energy: 0.479 local terms energy: -195.006502 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -584.291103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.291103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.091103 (E_RNA) where: Base-Base interactions energy: -314.717 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.102 local terms energy: -181.272070 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1007.977501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.977501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.577501 (E_RNA) where: Base-Base interactions energy: -603.685 where: short stacking energy: -267.406 Base-Backbone interact. energy: -0.579 local terms energy: -281.313219 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -985.467799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.467799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.467799 (E_RNA) where: Base-Base interactions energy: -590.240 where: short stacking energy: -284.326 Base-Backbone interact. energy: 0.087 local terms energy: -287.314882 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -82.921 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -929.942907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.942907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.342908 (E_RNA) where: Base-Base interactions energy: -554.757 where: short stacking energy: -236.904 Base-Backbone interact. energy: -1.286 local terms energy: -253.300494 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -71.451 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -940.641939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.641939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.241939 (E_RNA) where: Base-Base interactions energy: -564.657 where: short stacking energy: -254.946 Base-Backbone interact. energy: -0.843 local terms energy: -261.742185 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -838.674953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.674953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.274953 (E_RNA) where: Base-Base interactions energy: -468.739 where: short stacking energy: -232.291 Base-Backbone interact. energy: -0.307 local terms energy: -247.229132 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -785.284607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.284607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.884607 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -200.113 Base-Backbone interact. energy: -0.082 local terms energy: -243.165837 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -727.436435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.436435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.636435 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -183.281 Base-Backbone interact. energy: -1.233 local terms energy: -216.324104 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -728.154703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.154703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.154703 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -167.906 Base-Backbone interact. energy: 1.206 local terms energy: -209.856238 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -668.695199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.695199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895199 (E_RNA) where: Base-Base interactions energy: -363.744 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.091 local terms energy: -213.060861 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -579.306253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.306253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106253 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -136.626 Base-Backbone interact. energy: -1.558 local terms energy: -181.414240 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -988.987200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.987200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.987200 (E_RNA) where: Base-Base interactions energy: -606.924 where: short stacking energy: -284.957 Base-Backbone interact. energy: -0.913 local terms energy: -273.150718 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -994.052201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.052201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.652201 (E_RNA) where: Base-Base interactions energy: -611.984 where: short stacking energy: -274.362 Base-Backbone interact. energy: -0.705 local terms energy: -258.963260 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -69.353 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -949.021759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.021759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.021759 (E_RNA) where: Base-Base interactions energy: -569.560 where: short stacking energy: -270.876 Base-Backbone interact. energy: 1.244 local terms energy: -263.705373 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -906.046510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.046510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.446510 (E_RNA) where: Base-Base interactions energy: -542.204 where: short stacking energy: -236.467 Base-Backbone interact. energy: -0.538 local terms energy: -242.705128 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -836.401040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.401040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.601040 (E_RNA) where: Base-Base interactions energy: -478.660 where: short stacking energy: -225.997 Base-Backbone interact. energy: -0.058 local terms energy: -238.882692 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -849.844970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.844970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.244970 (E_RNA) where: Base-Base interactions energy: -483.299 where: short stacking energy: -239.063 Base-Backbone interact. energy: -0.272 local terms energy: -245.673498 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -66.650 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -754.096945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.096945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.296945 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -197.806 Base-Backbone interact. energy: -1.800 local terms energy: -212.928533 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -722.291127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.291127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.691127 (E_RNA) where: Base-Base interactions energy: -394.261 where: short stacking energy: -185.608 Base-Backbone interact. energy: -0.960 local terms energy: -206.470296 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -620.121627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.121627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.521627 (E_RNA) where: Base-Base interactions energy: -341.122 where: short stacking energy: -173.879 Base-Backbone interact. energy: 0.220 local terms energy: -185.619383 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -618.180006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.180006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.180006 (E_RNA) where: Base-Base interactions energy: -320.359 where: short stacking energy: -126.468 Base-Backbone interact. energy: -2.802 local terms energy: -178.019249 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1001.977691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.977691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.577691 (E_RNA) where: Base-Base interactions energy: -621.683 where: short stacking energy: -296.739 Base-Backbone interact. energy: 2.455 local terms energy: -278.350173 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -78.078 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -964.856369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.856369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.256369 (E_RNA) where: Base-Base interactions energy: -593.386 where: short stacking energy: -269.770 Base-Backbone interact. energy: 0.267 local terms energy: -251.137982 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -71.384 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -985.747277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.747277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.347277 (E_RNA) where: Base-Base interactions energy: -596.221 where: short stacking energy: -281.589 Base-Backbone interact. energy: -0.987 local terms energy: -266.139381 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -929.236695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.236695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.636695 (E_RNA) where: Base-Base interactions energy: -544.865 where: short stacking energy: -252.277 Base-Backbone interact. energy: 0.434 local terms energy: -264.205752 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -71.715 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -848.217159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.217159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.417159 (E_RNA) where: Base-Base interactions energy: -485.742 where: short stacking energy: -232.856 Base-Backbone interact. energy: 0.155 local terms energy: -243.830065 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -842.746165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.746165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.346165 (E_RNA) where: Base-Base interactions energy: -493.874 where: short stacking energy: -233.927 Base-Backbone interact. energy: 5.978 local terms energy: -232.449855 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -767.735209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.735209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.335209 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -198.549 Base-Backbone interact. energy: -3.665 local terms energy: -205.968818 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -736.538564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.538564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.938564 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -198.932 Base-Backbone interact. energy: -0.567 local terms energy: -202.770412 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -625.000917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.000917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.000917 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.120 local terms energy: -174.159740 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -624.379961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.379961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.579961 (E_RNA) where: Base-Base interactions energy: -338.251 where: short stacking energy: -148.306 Base-Backbone interact. energy: 3.479 local terms energy: -170.807949 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1007.726606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.726606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.726606 (E_RNA) where: Base-Base interactions energy: -621.602 where: short stacking energy: -297.406 Base-Backbone interact. energy: 4.672 local terms energy: -282.796626 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -955.274907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.274907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.674907 (E_RNA) where: Base-Base interactions energy: -575.861 where: short stacking energy: -253.720 Base-Backbone interact. energy: 0.482 local terms energy: -259.296054 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -975.886522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.886522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.286522 (E_RNA) where: Base-Base interactions energy: -592.013 where: short stacking energy: -276.542 Base-Backbone interact. energy: -2.881 local terms energy: -260.393306 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -71.011 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -916.093641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.093641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.693641 (E_RNA) where: Base-Base interactions energy: -553.329 where: short stacking energy: -252.682 Base-Backbone interact. energy: 0.746 local terms energy: -241.111216 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -838.653902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.653902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.053902 (E_RNA) where: Base-Base interactions energy: -487.447 where: short stacking energy: -240.953 Base-Backbone interact. energy: 3.044 local terms energy: -233.650140 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -64.381 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -806.222336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.222336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.822336 (E_RNA) where: Base-Base interactions energy: -457.529 where: short stacking energy: -216.888 Base-Backbone interact. energy: -0.444 local terms energy: -225.848630 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -746.748211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.748211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.148211 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -202.080 Base-Backbone interact. energy: 1.838 local terms energy: -211.647076 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -721.318787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.318787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918787 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -182.522 Base-Backbone interact. energy: -1.108 local terms energy: -202.839393 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -672.845174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.845174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.845174 (E_RNA) where: Base-Base interactions energy: -368.750 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.877 local terms energy: -186.218336 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -601.610745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.610745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810745 (E_RNA) where: Base-Base interactions energy: -325.820 where: short stacking energy: -145.272 Base-Backbone interact. energy: 0.166 local terms energy: -175.157016 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1012.546007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.546007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.946007 (E_RNA) where: Base-Base interactions energy: -607.144 where: short stacking energy: -292.743 Base-Backbone interact. energy: 0.197 local terms energy: -293.999544 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -84.105 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1000.720230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.720230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.320230 (E_RNA) where: Base-Base interactions energy: -611.068 where: short stacking energy: -273.894 Base-Backbone interact. energy: -2.350 local terms energy: -264.901580 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -71.952 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -912.497634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.497634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.097634 (E_RNA) where: Base-Base interactions energy: -549.908 where: short stacking energy: -228.811 Base-Backbone interact. energy: 1.482 local terms energy: -241.672023 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -61.508 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -909.326781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.326781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.726781 (E_RNA) where: Base-Base interactions energy: -546.513 where: short stacking energy: -253.337 Base-Backbone interact. energy: -0.643 local terms energy: -241.571532 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -832.051895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.051895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.651895 (E_RNA) where: Base-Base interactions energy: -477.965 where: short stacking energy: -231.038 Base-Backbone interact. energy: -0.638 local terms energy: -231.049824 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -822.697547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.697547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.097547 (E_RNA) where: Base-Base interactions energy: -478.901 where: short stacking energy: -207.624 Base-Backbone interact. energy: -0.809 local terms energy: -222.387662 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -759.954670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.954670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.954670 (E_RNA) where: Base-Base interactions energy: -422.742 where: short stacking energy: -210.437 Base-Backbone interact. energy: 0.592 local terms energy: -220.803977 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -747.049886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.049886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.649886 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -189.808 Base-Backbone interact. energy: -1.354 local terms energy: -209.247160 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -660.675027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.675027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.275027 (E_RNA) where: Base-Base interactions energy: -380.414 where: short stacking energy: -164.002 Base-Backbone interact. energy: 1.056 local terms energy: -158.917142 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -578.345729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.545729 (E_RNA) where: Base-Base interactions energy: -307.056 where: short stacking energy: -142.721 Base-Backbone interact. energy: 0.882 local terms energy: -171.370792 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -989.750043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.750043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.350043 (E_RNA) where: Base-Base interactions energy: -591.113 where: short stacking energy: -260.974 Base-Backbone interact. energy: 0.059 local terms energy: -276.296107 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -71.659 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -983.938627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.938627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.938627 (E_RNA) where: Base-Base interactions energy: -595.386 where: short stacking energy: -276.604 Base-Backbone interact. energy: 0.564 local terms energy: -281.116222 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -80.791 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -920.702053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.702053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.902053 (E_RNA) where: Base-Base interactions energy: -548.076 where: short stacking energy: -228.019 Base-Backbone interact. energy: 2.398 local terms energy: -256.223932 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -899.672076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.672076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.272076 (E_RNA) where: Base-Base interactions energy: -537.447 where: short stacking energy: -231.492 Base-Backbone interact. energy: 2.422 local terms energy: -242.246994 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -62.464 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -856.678966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.678966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.078966 (E_RNA) where: Base-Base interactions energy: -486.183 where: short stacking energy: -231.807 Base-Backbone interact. energy: 2.070 local terms energy: -251.965957 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -67.224 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -774.314140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.314140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.914140 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -183.533 Base-Backbone interact. energy: -1.009 local terms energy: -223.873676 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -722.737501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.737501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337501 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -167.099 Base-Backbone interact. energy: -2.167 local terms energy: -199.307181 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -702.710444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.710444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.110444 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -181.622 Base-Backbone interact. energy: -0.493 local terms energy: -191.704231 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -667.786575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.786575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.786575 (E_RNA) where: Base-Base interactions energy: -365.312 where: short stacking energy: -162.428 Base-Backbone interact. energy: 0.546 local terms energy: -186.019902 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -608.363579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.363579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.563579 (E_RNA) where: Base-Base interactions energy: -326.589 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.085 local terms energy: -180.889874 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1002.173834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.173834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.773834 (E_RNA) where: Base-Base interactions energy: -602.306 where: short stacking energy: -273.929 Base-Backbone interact. energy: -2.121 local terms energy: -275.346018 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -73.485 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -977.453372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.453372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.453372 (E_RNA) where: Base-Base interactions energy: -584.539 where: short stacking energy: -276.438 Base-Backbone interact. energy: -1.070 local terms energy: -283.844552 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -77.913 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -952.075371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.075371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.475371 (E_RNA) where: Base-Base interactions energy: -556.047 where: short stacking energy: -253.940 Base-Backbone interact. energy: -0.291 local terms energy: -275.137261 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -67.542 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -889.324711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.324711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.924711 (E_RNA) where: Base-Base interactions energy: -520.588 where: short stacking energy: -244.564 Base-Backbone interact. energy: -0.144 local terms energy: -246.192138 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -66.206 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -864.352008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.352008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.752008 (E_RNA) where: Base-Base interactions energy: -524.240 where: short stacking energy: -267.133 Base-Backbone interact. energy: 1.264 local terms energy: -220.775708 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -773.723282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.723282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.123282 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -218.069 Base-Backbone interact. energy: -0.006 local terms energy: -219.268042 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -770.613180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.613180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.013180 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -194.529 Base-Backbone interact. energy: 1.956 local terms energy: -225.146672 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -734.313343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.313343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.313343 (E_RNA) where: Base-Base interactions energy: -404.194 where: short stacking energy: -186.403 Base-Backbone interact. energy: 3.487 local terms energy: -216.606224 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -699.960973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.960973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.360973 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.934 local terms energy: -189.558760 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -615.502568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.502568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902568 (E_RNA) where: Base-Base interactions energy: -323.161 where: short stacking energy: -161.419 Base-Backbone interact. energy: 0.177 local terms energy: -198.918566 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1012.227442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.227442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.627442 (E_RNA) where: Base-Base interactions energy: -607.147 where: short stacking energy: -275.904 Base-Backbone interact. energy: -2.915 local terms energy: -281.565389 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -965.487262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.487262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.287262 (E_RNA) where: Base-Base interactions energy: -582.160 where: short stacking energy: -265.455 Base-Backbone interact. energy: -0.300 local terms energy: -276.827744 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -72.346 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -923.224779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.224779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.624779 (E_RNA) where: Base-Base interactions energy: -540.261 where: short stacking energy: -246.463 Base-Backbone interact. energy: -2.427 local terms energy: -259.936289 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -64.271 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -890.411886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.411886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.611886 (E_RNA) where: Base-Base interactions energy: -515.880 where: short stacking energy: -243.196 Base-Backbone interact. energy: -1.553 local terms energy: -254.178898 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -885.027532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.027532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.427532 (E_RNA) where: Base-Base interactions energy: -526.813 where: short stacking energy: -234.272 Base-Backbone interact. energy: 0.212 local terms energy: -237.826807 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -60.822 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -776.317108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.317108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.517108 (E_RNA) where: Base-Base interactions energy: -445.222 where: short stacking energy: -217.876 Base-Backbone interact. energy: -0.190 local terms energy: -212.105047 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -751.638348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.638348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.838348 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -194.522 Base-Backbone interact. energy: 1.531 local terms energy: -213.691186 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -748.038872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.038872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.638872 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -197.326 Base-Backbone interact. energy: 3.394 local terms energy: -208.024748 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -710.824339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.824339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224339 (E_RNA) where: Base-Base interactions energy: -376.841 where: short stacking energy: -177.990 Base-Backbone interact. energy: -0.877 local terms energy: -212.506983 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -597.719944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.119944 (E_RNA) where: Base-Base interactions energy: -338.163 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.456 local terms energy: -165.501162 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1010.007345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.007345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.407345 (E_RNA) where: Base-Base interactions energy: -623.261 where: short stacking energy: -265.893 Base-Backbone interact. energy: -1.306 local terms energy: -264.840964 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -970.943611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.943611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.943611 (E_RNA) where: Base-Base interactions energy: -595.711 where: short stacking energy: -270.871 Base-Backbone interact. energy: -0.592 local terms energy: -266.640585 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -73.065 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -932.061275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.061275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.461275 (E_RNA) where: Base-Base interactions energy: -556.132 where: short stacking energy: -255.707 Base-Backbone interact. energy: 0.671 local terms energy: -256.000883 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -69.839 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -918.373412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.373412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.973412 (E_RNA) where: Base-Base interactions energy: -554.743 where: short stacking energy: -259.438 Base-Backbone interact. energy: -0.541 local terms energy: -240.688807 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -70.230 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -844.316991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.316991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.716991 (E_RNA) where: Base-Base interactions energy: -483.775 where: short stacking energy: -229.551 Base-Backbone interact. energy: 1.283 local terms energy: -241.224253 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -65.131 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -785.138400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.138400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.738400 (E_RNA) where: Base-Base interactions energy: -450.022 where: short stacking energy: -198.724 Base-Backbone interact. energy: -1.613 local terms energy: -211.102897 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -741.961030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.961030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.961030 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -203.993 Base-Backbone interact. energy: -2.050 local terms energy: -202.428644 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -736.765622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.765622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.165622 (E_RNA) where: Base-Base interactions energy: -404.557 where: short stacking energy: -177.096 Base-Backbone interact. energy: -0.662 local terms energy: -210.946675 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -712.179862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.179862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579862 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -177.816 Base-Backbone interact. energy: -0.108 local terms energy: -197.693831 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -622.239771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.239771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.439771 (E_RNA) where: Base-Base interactions energy: -343.276 where: short stacking energy: -162.590 Base-Backbone interact. energy: -1.765 local terms energy: -185.398374 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -996.707412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.707412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.707412 (E_RNA) where: Base-Base interactions energy: -608.514 where: short stacking energy: -286.154 Base-Backbone interact. energy: -0.866 local terms energy: -279.327818 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -46.719 tors. eta vs tors. theta energy: -74.291 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1001.427025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.427025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.027025 (E_RNA) where: Base-Base interactions energy: -610.691 where: short stacking energy: -276.006 Base-Backbone interact. energy: -2.639 local terms energy: -265.696846 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -949.665290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.665290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.265290 (E_RNA) where: Base-Base interactions energy: -562.855 where: short stacking energy: -264.511 Base-Backbone interact. energy: 2.187 local terms energy: -266.597129 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -895.204685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.204685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.404685 (E_RNA) where: Base-Base interactions energy: -525.281 where: short stacking energy: -221.963 Base-Backbone interact. energy: -0.905 local terms energy: -250.219352 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -836.311873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.311873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.711873 (E_RNA) where: Base-Base interactions energy: -488.992 where: short stacking energy: -233.923 Base-Backbone interact. energy: 1.292 local terms energy: -228.011516 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -796.342499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.342499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.542499 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -207.313 Base-Backbone interact. energy: -1.796 local terms energy: -236.399992 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -724.681816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.681816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681816 (E_RNA) where: Base-Base interactions energy: -402.985 where: short stacking energy: -192.689 Base-Backbone interact. energy: 0.229 local terms energy: -204.925631 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -721.115687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.115687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.315687 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -192.883 Base-Backbone interact. energy: -0.646 local terms energy: -195.466329 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -689.400690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.400690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600690 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -180.073 Base-Backbone interact. energy: 2.168 local terms energy: -205.689412 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -681.227084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.227084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.627084 (E_RNA) where: Base-Base interactions energy: -373.100 where: short stacking energy: -155.591 Base-Backbone interact. energy: 0.667 local terms energy: -188.193999 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -983.580354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.580354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.380354 (E_RNA) where: Base-Base interactions energy: -597.793 where: short stacking energy: -277.845 Base-Backbone interact. energy: 0.390 local terms energy: -279.977392 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -985.315767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.315767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.515767 (E_RNA) where: Base-Base interactions energy: -601.364 where: short stacking energy: -259.243 Base-Backbone interact. energy: -1.886 local terms energy: -263.266237 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -948.481603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.481603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.081603 (E_RNA) where: Base-Base interactions energy: -567.577 where: short stacking energy: -267.269 Base-Backbone interact. energy: 0.254 local terms energy: -258.758242 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -71.382 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -899.226545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.226545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.626545 (E_RNA) where: Base-Base interactions energy: -541.078 where: short stacking energy: -260.996 Base-Backbone interact. energy: -0.686 local terms energy: -236.862452 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -856.679787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.679787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.079787 (E_RNA) where: Base-Base interactions energy: -496.874 where: short stacking energy: -234.957 Base-Backbone interact. energy: -1.163 local terms energy: -238.042802 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -56.741 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -794.953214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.953214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.553214 (E_RNA) where: Base-Base interactions energy: -459.548 where: short stacking energy: -209.079 Base-Backbone interact. energy: -0.164 local terms energy: -212.841436 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -735.030753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.030753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.430753 (E_RNA) where: Base-Base interactions energy: -408.316 where: short stacking energy: -192.032 Base-Backbone interact. energy: 1.311 local terms energy: -207.426119 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -703.078635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478635 (E_RNA) where: Base-Base interactions energy: -407.923 where: short stacking energy: -179.656 Base-Backbone interact. energy: -0.923 local terms energy: -200.633336 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -697.406606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.406606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006606 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -179.036 Base-Backbone interact. energy: 2.610 local terms energy: -172.400251 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -676.066811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.066811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266811 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.044 local terms energy: -184.046963 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1014.460068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.460068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.060068 (E_RNA) where: Base-Base interactions energy: -605.254 where: short stacking energy: -273.910 Base-Backbone interact. energy: -1.120 local terms energy: -285.685783 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -77.062 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -944.463503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.463503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.463503 (E_RNA) where: Base-Base interactions energy: -574.413 where: short stacking energy: -258.063 Base-Backbone interact. energy: -0.756 local terms energy: -261.294086 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -79.800 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -946.679186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.679186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.279186 (E_RNA) where: Base-Base interactions energy: -564.670 where: short stacking energy: -266.549 Base-Backbone interact. energy: 0.184 local terms energy: -259.793031 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -886.407885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.407885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.807885 (E_RNA) where: Base-Base interactions energy: -527.578 where: short stacking energy: -241.368 Base-Backbone interact. energy: -0.225 local terms energy: -247.004973 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -854.044733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.044733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.644733 (E_RNA) where: Base-Base interactions energy: -488.063 where: short stacking energy: -239.349 Base-Backbone interact. energy: 0.672 local terms energy: -244.253615 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -809.422194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.422194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.622194 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -197.684 Base-Backbone interact. energy: 0.409 local terms energy: -242.959939 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -57.522 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -750.436991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.436991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.636991 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -193.805 Base-Backbone interact. energy: -1.267 local terms energy: -204.774589 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -689.647872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.647872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647872 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -196.744 Base-Backbone interact. energy: -2.231 local terms energy: -200.999551 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -721.098825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.098825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.498825 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -172.019 Base-Backbone interact. energy: 3.508 local terms energy: -213.388728 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -667.750995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.750995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.750995 (E_RNA) where: Base-Base interactions energy: -367.543 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.792 local terms energy: -182.415872 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1029.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.668432 (E_RNA) where: Base-Base interactions energy: -628.598 where: short stacking energy: -286.583 Base-Backbone interact. energy: -0.974 local terms energy: -277.096417 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -79.545 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -983.836267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.836267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.436267 (E_RNA) where: Base-Base interactions energy: -571.570 where: short stacking energy: -247.542 Base-Backbone interact. energy: 1.429 local terms energy: -291.294885 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -59.533 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -906.804835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.804835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.404835 (E_RNA) where: Base-Base interactions energy: -556.632 where: short stacking energy: -242.499 Base-Backbone interact. energy: -1.303 local terms energy: -244.470736 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -865.904803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.304803 (E_RNA) where: Base-Base interactions energy: -498.993 where: short stacking energy: -239.328 Base-Backbone interact. energy: -0.313 local terms energy: -245.999204 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -909.399871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.399871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.999871 (E_RNA) where: Base-Base interactions energy: -528.698 where: short stacking energy: -227.370 Base-Backbone interact. energy: 5.420 local terms energy: -263.721972 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -800.351411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.351411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.551411 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -211.585 Base-Backbone interact. energy: -0.291 local terms energy: -239.811731 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -735.432172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.432172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.832172 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -184.791 Base-Backbone interact. energy: -2.296 local terms energy: -221.370063 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -676.686141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.686141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086141 (E_RNA) where: Base-Base interactions energy: -386.041 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.419 local terms energy: -196.626340 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -713.072724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.072724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.272724 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.278 local terms energy: -191.664530 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -689.423335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.423335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623335 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -181.570 Base-Backbone interact. energy: 3.242 local terms energy: -186.358460 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1027.096003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.096003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.696003 (E_RNA) where: Base-Base interactions energy: -637.896 where: short stacking energy: -279.143 Base-Backbone interact. energy: -1.347 local terms energy: -265.453133 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -75.013 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -973.113197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.113197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.513197 (E_RNA) where: Base-Base interactions energy: -574.185 where: short stacking energy: -272.202 Base-Backbone interact. energy: 2.040 local terms energy: -280.367862 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -908.684514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.684514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.284514 (E_RNA) where: Base-Base interactions energy: -542.191 where: short stacking energy: -242.278 Base-Backbone interact. energy: -0.322 local terms energy: -261.771440 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -71.898 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -867.430459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.430459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.830459 (E_RNA) where: Base-Base interactions energy: -500.980 where: short stacking energy: -245.888 Base-Backbone interact. energy: -0.696 local terms energy: -245.154104 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -884.944116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.944116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.344116 (E_RNA) where: Base-Base interactions energy: -519.618 where: short stacking energy: -226.988 Base-Backbone interact. energy: 0.341 local terms energy: -245.066841 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -782.626323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.626323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.226323 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -200.358 Base-Backbone interact. energy: 1.063 local terms energy: -228.838740 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -743.782970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.782970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.382970 (E_RNA) where: Base-Base interactions energy: -408.844 where: short stacking energy: -190.151 Base-Backbone interact. energy: 0.400 local terms energy: -212.939547 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -682.844865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.844865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244865 (E_RNA) where: Base-Base interactions energy: -395.144 where: short stacking energy: -180.266 Base-Backbone interact. energy: -0.735 local terms energy: -193.365899 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -723.819718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.819718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219718 (E_RNA) where: Base-Base interactions energy: -394.182 where: short stacking energy: -180.769 Base-Backbone interact. energy: 3.152 local terms energy: -212.189664 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -688.347688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.347688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747688 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.691 local terms energy: -174.982072 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1037.614899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.614899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.214899 (E_RNA) where: Base-Base interactions energy: -631.980 where: short stacking energy: -283.564 Base-Backbone interact. energy: -2.774 local terms energy: -280.460638 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -76.190 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -985.950585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.950585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.550585 (E_RNA) where: Base-Base interactions energy: -587.474 where: short stacking energy: -271.510 Base-Backbone interact. energy: -0.671 local terms energy: -275.405417 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -71.576 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -920.094452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.094452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.094452 (E_RNA) where: Base-Base interactions energy: -567.262 where: short stacking energy: -261.889 Base-Backbone interact. energy: -0.926 local terms energy: -243.906443 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -889.274136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.274136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.674136 (E_RNA) where: Base-Base interactions energy: -534.296 where: short stacking energy: -244.177 Base-Backbone interact. energy: -0.511 local terms energy: -233.866517 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -834.652727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.652727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.252727 (E_RNA) where: Base-Base interactions energy: -469.663 where: short stacking energy: -213.849 Base-Backbone interact. energy: -0.347 local terms energy: -242.242727 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -767.466638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.466638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.866638 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -217.684 Base-Backbone interact. energy: -3.015 local terms energy: -220.422888 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -797.123371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.123371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.323371 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -205.780 Base-Backbone interact. energy: 2.826 local terms energy: -241.041016 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -726.890535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.890535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.090535 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -176.584 Base-Backbone interact. energy: -0.694 local terms energy: -201.237304 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -678.582677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.582677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.982677 (E_RNA) where: Base-Base interactions energy: -370.348 where: short stacking energy: -164.287 Base-Backbone interact. energy: -2.576 local terms energy: -212.057779 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -690.959357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.959357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159357 (E_RNA) where: Base-Base interactions energy: -375.921 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.676 local terms energy: -195.562570 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1018.567872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.567872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.167872 (E_RNA) where: Base-Base interactions energy: -612.678 where: short stacking energy: -289.423 Base-Backbone interact. energy: 0.567 local terms energy: -284.057329 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -79.502 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -978.397037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.397037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.797037 (E_RNA) where: Base-Base interactions energy: -598.797 where: short stacking energy: -275.935 Base-Backbone interact. energy: 2.247 local terms energy: -261.246386 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -77.950 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -922.919044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.919044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.919044 (E_RNA) where: Base-Base interactions energy: -556.363 where: short stacking energy: -245.544 Base-Backbone interact. energy: -1.506 local terms energy: -257.050043 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -67.263 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -877.552853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.552853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.952853 (E_RNA) where: Base-Base interactions energy: -526.359 where: short stacking energy: -225.843 Base-Backbone interact. energy: -1.297 local terms energy: -229.296026 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -862.827762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.827762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.027762 (E_RNA) where: Base-Base interactions energy: -484.711 where: short stacking energy: -224.029 Base-Backbone interact. energy: -0.894 local terms energy: -258.422400 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -63.989 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -772.068412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.068412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.668412 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -192.252 Base-Backbone interact. energy: -1.622 local terms energy: -221.656493 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -764.021562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.021562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.221562 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -202.925 Base-Backbone interact. energy: -1.548 local terms energy: -201.701473 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -736.917144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.917144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.517144 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -183.168 Base-Backbone interact. energy: 2.843 local terms energy: -215.711960 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -705.812177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.812177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.012177 (E_RNA) where: Base-Base interactions energy: -386.684 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.662 local terms energy: -199.665990 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -644.410232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.410232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.210232 (E_RNA) where: Base-Base interactions energy: -353.406 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.998 local terms energy: -201.806246 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1005.071140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.071140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.671140 (E_RNA) where: Base-Base interactions energy: -613.691 where: short stacking energy: -278.271 Base-Backbone interact. energy: -4.697 local terms energy: -264.282891 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -962.661368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.661368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.861368 (E_RNA) where: Base-Base interactions energy: -573.941 where: short stacking energy: -276.364 Base-Backbone interact. energy: 1.130 local terms energy: -271.050260 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -921.647143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.647143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.647143 (E_RNA) where: Base-Base interactions energy: -550.941 where: short stacking energy: -251.838 Base-Backbone interact. energy: -2.427 local terms energy: -260.278862 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -69.811 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -860.176535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.176535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.376535 (E_RNA) where: Base-Base interactions energy: -499.675 where: short stacking energy: -234.542 Base-Backbone interact. energy: -0.055 local terms energy: -241.647101 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -869.662438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.662438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.862438 (E_RNA) where: Base-Base interactions energy: -518.161 where: short stacking energy: -253.526 Base-Backbone interact. energy: -1.567 local terms energy: -240.134464 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -763.269151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.269151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.069151 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -198.913 Base-Backbone interact. energy: -1.503 local terms energy: -202.125109 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -775.873693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.873693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.473693 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -217.950 Base-Backbone interact. energy: -0.250 local terms energy: -214.727335 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -697.312130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.312130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712130 (E_RNA) where: Base-Base interactions energy: -385.612 where: short stacking energy: -164.627 Base-Backbone interact. energy: 3.930 local terms energy: -195.030382 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -672.887313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.887313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.687313 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -168.084 Base-Backbone interact. energy: -1.363 local terms energy: -179.309191 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -611.008179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.008179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.408179 (E_RNA) where: Base-Base interactions energy: -350.934 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.325 local terms energy: -166.149014 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1028.336309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.336309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.936309 (E_RNA) where: Base-Base interactions energy: -624.568 where: short stacking energy: -276.697 Base-Backbone interact. energy: -1.870 local terms energy: -279.497762 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -76.930 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -974.541043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.541043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.141043 (E_RNA) where: Base-Base interactions energy: -578.890 where: short stacking energy: -277.189 Base-Backbone interact. energy: 1.954 local terms energy: -275.204637 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -82.409 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -941.891617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.891617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.091617 (E_RNA) where: Base-Base interactions energy: -562.095 where: short stacking energy: -251.701 Base-Backbone interact. energy: -3.799 local terms energy: -266.197504 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -76.706 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -876.622569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.622569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.022569 (E_RNA) where: Base-Base interactions energy: -523.486 where: short stacking energy: -246.985 Base-Backbone interact. energy: -1.240 local terms energy: -231.297130 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -843.133905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.133905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.533905 (E_RNA) where: Base-Base interactions energy: -478.578 where: short stacking energy: -226.242 Base-Backbone interact. energy: -0.546 local terms energy: -243.409536 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -755.919984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.919984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.319984 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -201.846 Base-Backbone interact. energy: 0.435 local terms energy: -202.488483 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -745.482429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.482429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.882429 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -196.444 Base-Backbone interact. energy: -0.754 local terms energy: -205.417385 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -702.473832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.473832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873832 (E_RNA) where: Base-Base interactions energy: -401.440 where: short stacking energy: -188.520 Base-Backbone interact. energy: -0.831 local terms energy: -179.602949 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -689.887154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.887154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.287154 (E_RNA) where: Base-Base interactions energy: -370.915 where: short stacking energy: -156.160 Base-Backbone interact. energy: 0.000 local terms energy: -198.372807 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -602.935628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.335628 (E_RNA) where: Base-Base interactions energy: -319.559 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.681 local terms energy: -189.095864 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1014.229958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.229958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.629958 (E_RNA) where: Base-Base interactions energy: -621.321 where: short stacking energy: -293.320 Base-Backbone interact. energy: 1.953 local terms energy: -274.261463 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -73.267 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -985.782618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.782618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.182618 (E_RNA) where: Base-Base interactions energy: -586.412 where: short stacking energy: -269.696 Base-Backbone interact. energy: 0.366 local terms energy: -279.137259 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -924.134403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.134403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.334403 (E_RNA) where: Base-Base interactions energy: -546.978 where: short stacking energy: -251.238 Base-Backbone interact. energy: 0.069 local terms energy: -267.425744 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -73.307 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -851.605253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.605253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.005253 (E_RNA) where: Base-Base interactions energy: -486.797 where: short stacking energy: -230.693 Base-Backbone interact. energy: -0.135 local terms energy: -244.073401 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -848.585285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.585285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.985285 (E_RNA) where: Base-Base interactions energy: -483.675 where: short stacking energy: -220.723 Base-Backbone interact. energy: 0.087 local terms energy: -244.397003 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -790.441620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.441620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.641620 (E_RNA) where: Base-Base interactions energy: -455.893 where: short stacking energy: -212.733 Base-Backbone interact. energy: -1.056 local terms energy: -214.692814 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -766.942587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.942587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.542587 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -210.044 Base-Backbone interact. energy: -0.903 local terms energy: -222.313496 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -725.523444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.523444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.723444 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -181.168 Base-Backbone interact. energy: 1.763 local terms energy: -202.222859 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -714.099925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.099925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299925 (E_RNA) where: Base-Base interactions energy: -388.495 where: short stacking energy: -179.388 Base-Backbone interact. energy: 1.151 local terms energy: -207.955591 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -596.378638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.378638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.378638 (E_RNA) where: Base-Base interactions energy: -319.498 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.442 local terms energy: -177.438376 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1028.325581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.325581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.925581 (E_RNA) where: Base-Base interactions energy: -631.101 where: short stacking energy: -288.229 Base-Backbone interact. energy: -3.288 local terms energy: -271.536050 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -80.644 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -985.460571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.460571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.060571 (E_RNA) where: Base-Base interactions energy: -585.025 where: short stacking energy: -262.921 Base-Backbone interact. energy: 1.003 local terms energy: -279.038509 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -77.798 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -919.172474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.172474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.172474 (E_RNA) where: Base-Base interactions energy: -557.463 where: short stacking energy: -258.973 Base-Backbone interact. energy: -1.129 local terms energy: -252.580284 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -70.792 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -881.198017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.198017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.598017 (E_RNA) where: Base-Base interactions energy: -505.427 where: short stacking energy: -259.070 Base-Backbone interact. energy: -0.060 local terms energy: -255.110925 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -829.565329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.565329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.965329 (E_RNA) where: Base-Base interactions energy: -482.492 where: short stacking energy: -218.886 Base-Backbone interact. energy: 0.060 local terms energy: -226.533611 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -781.890798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.890798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.490798 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -192.899 Base-Backbone interact. energy: 1.003 local terms energy: -231.539518 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -758.283173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.283173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.483173 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -193.498 Base-Backbone interact. energy: -0.449 local terms energy: -221.006508 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -716.933369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.933369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.333369 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -180.296 Base-Backbone interact. energy: -0.490 local terms energy: -200.238651 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -693.293537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.293537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893537 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.057 local terms energy: -183.254876 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -582.565330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.565330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.765330 (E_RNA) where: Base-Base interactions energy: -316.440 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.316 local terms energy: -174.009576 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1041.346028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.346028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.946028 (E_RNA) where: Base-Base interactions energy: -625.620 where: short stacking energy: -268.022 Base-Backbone interact. energy: 1.811 local terms energy: -295.136939 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -77.169 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -975.180146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.180146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.780146 (E_RNA) where: Base-Base interactions energy: -577.946 where: short stacking energy: -271.864 Base-Backbone interact. energy: 1.561 local terms energy: -276.394816 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -935.808834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.808834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.208834 (E_RNA) where: Base-Base interactions energy: -559.852 where: short stacking energy: -251.288 Base-Backbone interact. energy: -1.439 local terms energy: -262.917121 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -75.477 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -865.902047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.902047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.502047 (E_RNA) where: Base-Base interactions energy: -484.440 where: short stacking energy: -234.345 Base-Backbone interact. energy: -0.721 local terms energy: -258.341561 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -865.227954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.227954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.627954 (E_RNA) where: Base-Base interactions energy: -518.444 where: short stacking energy: -228.435 Base-Backbone interact. energy: -1.461 local terms energy: -224.722432 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -773.002287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.002287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.202287 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -211.057 Base-Backbone interact. energy: 0.261 local terms energy: -221.737069 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -736.180899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.180899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.180899 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -196.321 Base-Backbone interact. energy: -1.159 local terms energy: -200.303452 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -720.625771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.625771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225771 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -179.815 Base-Backbone interact. energy: -0.807 local terms energy: -198.303025 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -679.493849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.493849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.293849 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -178.354 Base-Backbone interact. energy: -0.661 local terms energy: -188.477518 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -589.426787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.826787 (E_RNA) where: Base-Base interactions energy: -313.035 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.629 local terms energy: -182.163068 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1030.576808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.576808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.176808 (E_RNA) where: Base-Base interactions energy: -624.591 where: short stacking energy: -287.398 Base-Backbone interact. energy: -3.333 local terms energy: -280.252856 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -957.505491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.505491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.105491 (E_RNA) where: Base-Base interactions energy: -581.085 where: short stacking energy: -250.445 Base-Backbone interact. energy: 1.056 local terms energy: -255.076861 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -908.303203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.303203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.303203 (E_RNA) where: Base-Base interactions energy: -552.954 where: short stacking energy: -246.377 Base-Backbone interact. energy: -0.785 local terms energy: -246.564150 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -76.164 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -865.328558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.328558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.928558 (E_RNA) where: Base-Base interactions energy: -483.131 where: short stacking energy: -236.569 Base-Backbone interact. energy: -1.606 local terms energy: -258.191798 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -898.971522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.971522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.571522 (E_RNA) where: Base-Base interactions energy: -540.795 where: short stacking energy: -251.301 Base-Backbone interact. energy: 1.518 local terms energy: -237.293793 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -764.339635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.339635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.939635 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -197.943 Base-Backbone interact. energy: -0.480 local terms energy: -220.563294 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -730.915203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.915203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.315203 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -188.165 Base-Backbone interact. energy: -0.308 local terms energy: -203.387125 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -708.994199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.994199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394199 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.034 local terms energy: -205.647188 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -678.470287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.470287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.270287 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.425 local terms energy: -198.562668 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -615.504184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.504184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.304184 (E_RNA) where: Base-Base interactions energy: -345.342 where: short stacking energy: -162.327 Base-Backbone interact. energy: 0.323 local terms energy: -182.285685 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1001.364611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.364611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.964611 (E_RNA) where: Base-Base interactions energy: -608.387 where: short stacking energy: -271.800 Base-Backbone interact. energy: -2.274 local terms energy: -268.304034 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -79.786 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -952.076964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.076964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.676964 (E_RNA) where: Base-Base interactions energy: -567.139 where: short stacking energy: -258.847 Base-Backbone interact. energy: 1.442 local terms energy: -263.980197 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -909.184074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.184074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.984074 (E_RNA) where: Base-Base interactions energy: -546.192 where: short stacking energy: -252.142 Base-Backbone interact. energy: 4.871 local terms energy: -261.663286 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -889.050822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.050822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.650822 (E_RNA) where: Base-Base interactions energy: -509.943 where: short stacking energy: -216.231 Base-Backbone interact. energy: -0.431 local terms energy: -256.276869 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -837.173563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.173563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.373563 (E_RNA) where: Base-Base interactions energy: -467.255 where: short stacking energy: -213.267 Base-Backbone interact. energy: -0.202 local terms energy: -250.917116 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -778.624098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.624098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.824098 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -200.634 Base-Backbone interact. energy: -1.413 local terms energy: -226.879701 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -58.945 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -746.371704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.371704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.571704 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -171.672 Base-Backbone interact. energy: -1.622 local terms energy: -223.875311 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -727.434778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.434778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034778 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -170.130 Base-Backbone interact. energy: 0.871 local terms energy: -199.479578 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -734.918439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.918439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.518439 (E_RNA) where: Base-Base interactions energy: -405.845 where: short stacking energy: -177.773 Base-Backbone interact. energy: 4.082 local terms energy: -210.755275 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -591.604951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.604951 (E_RNA) where: Base-Base interactions energy: -323.261 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.473 local terms energy: -177.870123 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1001.452743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.452743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.052743 (E_RNA) where: Base-Base interactions energy: -607.386 where: short stacking energy: -270.764 Base-Backbone interact. energy: -2.284 local terms energy: -269.382780 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -960.202637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.202637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.802637 (E_RNA) where: Base-Base interactions energy: -565.214 where: short stacking energy: -262.408 Base-Backbone interact. energy: 0.524 local terms energy: -273.112144 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -77.449 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -915.499166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.499166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.699166 (E_RNA) where: Base-Base interactions energy: -555.266 where: short stacking energy: -256.028 Base-Backbone interact. energy: -1.119 local terms energy: -249.314490 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -64.361 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -901.903453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.903453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.503453 (E_RNA) where: Base-Base interactions energy: -512.727 where: short stacking energy: -243.193 Base-Backbone interact. energy: 0.111 local terms energy: -266.886818 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -66.072 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -849.256865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.256865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.856865 (E_RNA) where: Base-Base interactions energy: -479.759 where: short stacking energy: -224.432 Base-Backbone interact. energy: 0.035 local terms energy: -247.132130 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -811.536225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.536225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.136225 (E_RNA) where: Base-Base interactions energy: -462.684 where: short stacking energy: -205.001 Base-Backbone interact. energy: -1.585 local terms energy: -224.867069 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -745.399889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.399889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.399889 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -182.441 Base-Backbone interact. energy: -1.648 local terms energy: -226.146791 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -727.631345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.631345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.831345 (E_RNA) where: Base-Base interactions energy: -395.164 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.508 local terms energy: -213.159570 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -712.474108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.474108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874108 (E_RNA) where: Base-Base interactions energy: -391.050 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.873 local terms energy: -199.951908 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -587.546479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.746479 (E_RNA) where: Base-Base interactions energy: -329.690 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.349 local terms energy: -165.707985 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1003.313296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.313296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.913296 (E_RNA) where: Base-Base interactions energy: -595.092 where: short stacking energy: -262.977 Base-Backbone interact. energy: -1.228 local terms energy: -284.594088 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -77.432 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -954.410081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.410081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.610081 (E_RNA) where: Base-Base interactions energy: -562.312 where: short stacking energy: -266.498 Base-Backbone interact. energy: -0.431 local terms energy: -281.867163 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -77.333 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -944.249689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.249689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.849689 (E_RNA) where: Base-Base interactions energy: -562.355 where: short stacking energy: -244.227 Base-Backbone interact. energy: 2.849 local terms energy: -262.342864 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -859.922936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.922936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.522936 (E_RNA) where: Base-Base interactions energy: -489.845 where: short stacking energy: -237.801 Base-Backbone interact. energy: -0.477 local terms energy: -247.200566 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -66.685 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -862.503246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.503246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.903246 (E_RNA) where: Base-Base interactions energy: -511.868 where: short stacking energy: -228.993 Base-Backbone interact. energy: -3.156 local terms energy: -226.878813 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -791.525882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.525882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.125882 (E_RNA) where: Base-Base interactions energy: -440.150 where: short stacking energy: -206.481 Base-Backbone interact. energy: -0.966 local terms energy: -228.010847 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -782.576288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.576288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.776288 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -190.883 Base-Backbone interact. energy: -0.759 local terms energy: -226.850723 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -731.065645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.065645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.465645 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -183.950 Base-Backbone interact. energy: 1.481 local terms energy: -211.246463 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -697.870741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.870741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.470741 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -169.743 Base-Backbone interact. energy: 1.297 local terms energy: -200.721790 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -580.006617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.406617 (E_RNA) where: Base-Base interactions energy: -302.597 where: short stacking energy: -126.901 Base-Backbone interact. energy: -1.027 local terms energy: -182.782877 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1001.743620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.743620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.343620 (E_RNA) where: Base-Base interactions energy: -598.705 where: short stacking energy: -261.731 Base-Backbone interact. energy: 2.089 local terms energy: -282.728192 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -944.782140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.782140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.982140 (E_RNA) where: Base-Base interactions energy: -561.548 where: short stacking energy: -276.256 Base-Backbone interact. energy: -0.698 local terms energy: -272.736407 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -930.168185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.168185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.568185 (E_RNA) where: Base-Base interactions energy: -551.041 where: short stacking energy: -250.988 Base-Backbone interact. energy: 1.189 local terms energy: -259.716241 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -70.258 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -860.566967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.566967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.166967 (E_RNA) where: Base-Base interactions energy: -495.334 where: short stacking energy: -230.686 Base-Backbone interact. energy: -0.968 local terms energy: -241.865362 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -57.839 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -861.946307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.946307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.146307 (E_RNA) where: Base-Base interactions energy: -496.034 where: short stacking energy: -241.376 Base-Backbone interact. energy: -0.056 local terms energy: -247.055985 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -770.216298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.216298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.816298 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -198.075 Base-Backbone interact. energy: 0.572 local terms energy: -220.674029 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -742.233874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.233874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.833874 (E_RNA) where: Base-Base interactions energy: -399.578 where: short stacking energy: -186.433 Base-Backbone interact. energy: -0.290 local terms energy: -228.965802 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -732.052866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.052866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.052866 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -179.876 Base-Backbone interact. energy: -0.692 local terms energy: -201.326456 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -616.525686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.525686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.925686 (E_RNA) where: Base-Base interactions energy: -356.064 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.083 local terms energy: -175.778694 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -652.711363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.711363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.511363 (E_RNA) where: Base-Base interactions energy: -365.339 where: short stacking energy: -144.901 Base-Backbone interact. energy: 6.689 local terms energy: -178.861217 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1002.515781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.515781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.915781 (E_RNA) where: Base-Base interactions energy: -606.294 where: short stacking energy: -261.003 Base-Backbone interact. energy: -4.177 local terms energy: -271.445416 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -948.032471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.032471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.232471 (E_RNA) where: Base-Base interactions energy: -566.672 where: short stacking energy: -256.240 Base-Backbone interact. energy: -0.926 local terms energy: -270.635095 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -75.113 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -940.487784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.487784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.887784 (E_RNA) where: Base-Base interactions energy: -563.802 where: short stacking energy: -250.118 Base-Backbone interact. energy: 0.163 local terms energy: -256.248872 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -882.283926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.283926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.683926 (E_RNA) where: Base-Base interactions energy: -498.291 where: short stacking energy: -242.602 Base-Backbone interact. energy: -1.960 local terms energy: -261.432618 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -836.329347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.329347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.729347 (E_RNA) where: Base-Base interactions energy: -478.403 where: short stacking energy: -211.244 Base-Backbone interact. energy: -0.703 local terms energy: -236.623368 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -748.251171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.251171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.851171 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -190.463 Base-Backbone interact. energy: -1.400 local terms energy: -199.022418 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -746.245862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.245862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.845862 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -190.747 Base-Backbone interact. energy: -0.598 local terms energy: -225.871391 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -753.303293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.303293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.903293 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -201.525 Base-Backbone interact. energy: -1.132 local terms energy: -211.705143 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -641.648884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.648884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.048884 (E_RNA) where: Base-Base interactions energy: -364.295 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.643 local terms energy: -183.110948 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -652.759103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.759103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559103 (E_RNA) where: Base-Base interactions energy: -376.874 where: short stacking energy: -153.537 Base-Backbone interact. energy: 4.460 local terms energy: -165.144851 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1004.671802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.671802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.271802 (E_RNA) where: Base-Base interactions energy: -612.204 where: short stacking energy: -276.068 Base-Backbone interact. energy: -1.991 local terms energy: -268.077262 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -72.792 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -969.450658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.450658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.650658 (E_RNA) where: Base-Base interactions energy: -593.618 where: short stacking energy: -263.372 Base-Backbone interact. energy: -0.102 local terms energy: -265.930596 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -72.344 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -933.231681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.231681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.831681 (E_RNA) where: Base-Base interactions energy: -544.560 where: short stacking energy: -253.531 Base-Backbone interact. energy: 0.008 local terms energy: -266.279398 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -69.139 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -882.640486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.640486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.240486 (E_RNA) where: Base-Base interactions energy: -518.684 where: short stacking energy: -233.964 Base-Backbone interact. energy: 0.445 local terms energy: -242.001392 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -853.012419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.012419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.812419 (E_RNA) where: Base-Base interactions energy: -497.510 where: short stacking energy: -206.362 Base-Backbone interact. energy: 1.279 local terms energy: -241.581352 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -740.434110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.434110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.434110 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -181.900 Base-Backbone interact. energy: -0.722 local terms energy: -214.967923 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -764.582319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.582319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.582319 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -197.613 Base-Backbone interact. energy: -1.400 local terms energy: -240.900107 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -717.653239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.653239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.053239 (E_RNA) where: Base-Base interactions energy: -389.151 where: short stacking energy: -166.316 Base-Backbone interact. energy: -2.115 local terms energy: -205.787497 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -677.130578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.130578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.330578 (E_RNA) where: Base-Base interactions energy: -367.000 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.340 local terms energy: -190.990844 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -628.886416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.886416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.086416 (E_RNA) where: Base-Base interactions energy: -368.060 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.587 local terms energy: -168.439640 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1022.667110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.667110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.267110 (E_RNA) where: Base-Base interactions energy: -621.263 where: short stacking energy: -263.794 Base-Backbone interact. energy: -1.511 local terms energy: -277.493070 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -77.260 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -954.116937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.116937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.516937 (E_RNA) where: Base-Base interactions energy: -561.121 where: short stacking energy: -256.672 Base-Backbone interact. energy: -0.579 local terms energy: -271.816793 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -932.421404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.421404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.821404 (E_RNA) where: Base-Base interactions energy: -562.838 where: short stacking energy: -264.819 Base-Backbone interact. energy: -0.390 local terms energy: -257.593960 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -848.151388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.151388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.551388 (E_RNA) where: Base-Base interactions energy: -468.884 where: short stacking energy: -237.763 Base-Backbone interact. energy: -1.407 local terms energy: -257.259797 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -844.459948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.459948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.059948 (E_RNA) where: Base-Base interactions energy: -482.572 where: short stacking energy: -235.980 Base-Backbone interact. energy: 0.240 local terms energy: -239.728445 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -749.971255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.971255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.571255 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -200.743 Base-Backbone interact. energy: -0.190 local terms energy: -228.871377 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -730.486908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.486908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.086908 (E_RNA) where: Base-Base interactions energy: -392.661 where: short stacking energy: -174.693 Base-Backbone interact. energy: -1.751 local terms energy: -213.674890 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -710.879837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.879837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079837 (E_RNA) where: Base-Base interactions energy: -397.519 where: short stacking energy: -186.836 Base-Backbone interact. energy: 2.492 local terms energy: -197.052047 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -706.010835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.010835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610835 (E_RNA) where: Base-Base interactions energy: -383.375 where: short stacking energy: -154.733 Base-Backbone interact. energy: -1.598 local terms energy: -198.637419 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -637.225118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.225118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.625118 (E_RNA) where: Base-Base interactions energy: -352.242 where: short stacking energy: -166.148 Base-Backbone interact. energy: -1.052 local terms energy: -199.331741 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -970.597369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.597369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.197369 (E_RNA) where: Base-Base interactions energy: -575.923 where: short stacking energy: -260.465 Base-Backbone interact. energy: -1.091 local terms energy: -271.183987 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -980.562318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.562318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.962318 (E_RNA) where: Base-Base interactions energy: -598.902 where: short stacking energy: -260.648 Base-Backbone interact. energy: -2.535 local terms energy: -258.525970 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -930.850015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.850015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.050015 (E_RNA) where: Base-Base interactions energy: -547.607 where: short stacking energy: -260.423 Base-Backbone interact. energy: -1.021 local terms energy: -272.421272 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -75.897 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -844.388531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.388531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.788531 (E_RNA) where: Base-Base interactions energy: -484.876 where: short stacking energy: -234.291 Base-Backbone interact. energy: -1.148 local terms energy: -237.764552 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -854.223045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.223045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.623045 (E_RNA) where: Base-Base interactions energy: -495.330 where: short stacking energy: -220.249 Base-Backbone interact. energy: -0.985 local terms energy: -237.307962 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -765.411129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.411129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.811129 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -216.151 Base-Backbone interact. energy: -0.238 local terms energy: -201.684853 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -728.178504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.178504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.578504 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -184.381 Base-Backbone interact. energy: -1.324 local terms energy: -201.187268 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -731.075879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.075879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.475879 (E_RNA) where: Base-Base interactions energy: -408.407 where: short stacking energy: -177.235 Base-Backbone interact. energy: -2.948 local terms energy: -199.121171 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -699.518584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.518584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718584 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -174.992 Base-Backbone interact. energy: 0.280 local terms energy: -193.280057 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -573.523401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.523401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.923401 (E_RNA) where: Base-Base interactions energy: -303.445 where: short stacking energy: -141.008 Base-Backbone interact. energy: -1.935 local terms energy: -174.543496 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -973.210849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.210849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.810849 (E_RNA) where: Base-Base interactions energy: -582.292 where: short stacking energy: -269.305 Base-Backbone interact. energy: -0.405 local terms energy: -268.113611 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -72.886 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -979.622849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.622849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.222849 (E_RNA) where: Base-Base interactions energy: -600.382 where: short stacking energy: -257.255 Base-Backbone interact. energy: 1.668 local terms energy: -258.508920 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -926.483570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.483570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.283570 (E_RNA) where: Base-Base interactions energy: -567.817 where: short stacking energy: -250.341 Base-Backbone interact. energy: -0.921 local terms energy: -251.545708 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -859.238532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.238532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.438532 (E_RNA) where: Base-Base interactions energy: -486.662 where: short stacking energy: -230.446 Base-Backbone interact. energy: -1.079 local terms energy: -252.696948 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -848.298319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.298319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.698319 (E_RNA) where: Base-Base interactions energy: -498.731 where: short stacking energy: -225.345 Base-Backbone interact. energy: -1.543 local terms energy: -227.424288 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -765.604385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.604385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.804385 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -193.066 Base-Backbone interact. energy: -0.959 local terms energy: -223.754770 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -727.876145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.876145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.076145 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -178.731 Base-Backbone interact. energy: -0.188 local terms energy: -197.270955 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -700.474338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.474338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874339 (E_RNA) where: Base-Base interactions energy: -395.537 where: short stacking energy: -175.496 Base-Backbone interact. energy: 2.646 local terms energy: -186.983655 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -711.995849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.995849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795849 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.344 local terms energy: -209.238464 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -590.171187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.171187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.771187 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.382 local terms energy: -187.145081 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1013.414161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.414161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.814161 (E_RNA) where: Base-Base interactions energy: -613.157 where: short stacking energy: -275.852 Base-Backbone interact. energy: -1.927 local terms energy: -277.730658 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -975.441562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.441562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.641562 (E_RNA) where: Base-Base interactions energy: -584.188 where: short stacking energy: -272.274 Base-Backbone interact. energy: -0.533 local terms energy: -271.920318 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -78.818 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -885.490179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.490179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.090179 (E_RNA) where: Base-Base interactions energy: -509.794 where: short stacking energy: -260.878 Base-Backbone interact. energy: -0.276 local terms energy: -253.019726 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -908.210995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.210995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.410995 (E_RNA) where: Base-Base interactions energy: -549.464 where: short stacking energy: -250.332 Base-Backbone interact. energy: -0.123 local terms energy: -248.824379 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -860.153493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.153493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.553493 (E_RNA) where: Base-Base interactions energy: -498.586 where: short stacking energy: -237.639 Base-Backbone interact. energy: -2.470 local terms energy: -238.496650 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -776.021007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.021007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.621007 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -190.919 Base-Backbone interact. energy: -1.052 local terms energy: -227.403767 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -737.892637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.892637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.292637 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -185.685 Base-Backbone interact. energy: -2.050 local terms energy: -206.717307 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -726.851908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.851908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.251908 (E_RNA) where: Base-Base interactions energy: -396.404 where: short stacking energy: -179.421 Base-Backbone interact. energy: 0.285 local terms energy: -210.133157 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -703.851675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.851675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.051675 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -177.867 Base-Backbone interact. energy: -0.264 local terms energy: -184.634376 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -595.295105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.295105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.295105 (E_RNA) where: Base-Base interactions energy: -324.694 where: short stacking energy: -138.623 Base-Backbone interact. energy: -1.980 local terms energy: -178.621284 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1008.940105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.940105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.340105 (E_RNA) where: Base-Base interactions energy: -601.583 where: short stacking energy: -268.389 Base-Backbone interact. energy: -4.340 local terms energy: -282.416313 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -974.400392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.400392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.800392 (E_RNA) where: Base-Base interactions energy: -580.972 where: short stacking energy: -264.438 Base-Backbone interact. energy: -0.652 local terms energy: -272.175948 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -71.210 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -891.537750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.537750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.137750 (E_RNA) where: Base-Base interactions energy: -510.610 where: short stacking energy: -251.993 Base-Backbone interact. energy: 1.190 local terms energy: -259.717717 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -66.156 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -896.096135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.096135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.096135 (E_RNA) where: Base-Base interactions energy: -528.672 where: short stacking energy: -247.008 Base-Backbone interact. energy: 0.596 local terms energy: -260.019981 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -834.274233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.274233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.474233 (E_RNA) where: Base-Base interactions energy: -478.807 where: short stacking energy: -217.764 Base-Backbone interact. energy: -1.501 local terms energy: -235.165958 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -780.893916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.893916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.493916 (E_RNA) where: Base-Base interactions energy: -428.149 where: short stacking energy: -217.693 Base-Backbone interact. energy: -1.141 local terms energy: -229.204040 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -56.132 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -759.832280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.832280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.432280 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -208.898 Base-Backbone interact. energy: -0.186 local terms energy: -214.235536 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -748.443622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.443622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.843622 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -197.731 Base-Backbone interact. energy: -0.683 local terms energy: -211.400468 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -727.928593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.928593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.128593 (E_RNA) where: Base-Base interactions energy: -423.491 where: short stacking energy: -199.591 Base-Backbone interact. energy: -0.479 local terms energy: -185.158683 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -590.384423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.784423 (E_RNA) where: Base-Base interactions energy: -327.948 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.130 local terms energy: -168.706444 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1009.749396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.749396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.149396 (E_RNA) where: Base-Base interactions energy: -608.604 where: short stacking energy: -273.282 Base-Backbone interact. energy: -1.861 local terms energy: -278.684571 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -77.605 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -973.822070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.822070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.222070 (E_RNA) where: Base-Base interactions energy: -575.412 where: short stacking energy: -255.931 Base-Backbone interact. energy: -1.055 local terms energy: -276.754196 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -898.676689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.676689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.076689 (E_RNA) where: Base-Base interactions energy: -524.406 where: short stacking energy: -250.717 Base-Backbone interact. energy: -0.929 local terms energy: -261.742133 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -871.946782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.946782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.546782 (E_RNA) where: Base-Base interactions energy: -488.942 where: short stacking energy: -245.885 Base-Backbone interact. energy: 0.280 local terms energy: -260.884894 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -798.940476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.940476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.540476 (E_RNA) where: Base-Base interactions energy: -445.158 where: short stacking energy: -217.720 Base-Backbone interact. energy: 0.276 local terms energy: -231.658270 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -819.016247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.016247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.016247 (E_RNA) where: Base-Base interactions energy: -467.835 where: short stacking energy: -201.802 Base-Backbone interact. energy: -1.850 local terms energy: -232.331608 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -738.963071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.963071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.563071 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -177.852 Base-Backbone interact. energy: -0.629 local terms energy: -218.949662 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -744.669995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.669995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.069995 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -195.473 Base-Backbone interact. energy: -0.859 local terms energy: -204.298862 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -735.173263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.173263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.573263 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -177.682 Base-Backbone interact. energy: -1.767 local terms energy: -216.509063 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -608.298412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.298412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.898412 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -157.085 Base-Backbone interact. energy: -1.040 local terms energy: -190.608799 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -992.713652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.713652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.313652 (E_RNA) where: Base-Base interactions energy: -617.332 where: short stacking energy: -267.661 Base-Backbone interact. energy: -4.112 local terms energy: -248.869731 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -70.385 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -956.090158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.090158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.690158 (E_RNA) where: Base-Base interactions energy: -572.306 where: short stacking energy: -259.988 Base-Backbone interact. energy: -1.463 local terms energy: -259.920871 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -891.147739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.147739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.347739 (E_RNA) where: Base-Base interactions energy: -525.600 where: short stacking energy: -237.215 Base-Backbone interact. energy: -0.193 local terms energy: -255.554851 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -817.079945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.079945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.479945 (E_RNA) where: Base-Base interactions energy: -449.567 where: short stacking energy: -224.597 Base-Backbone interact. energy: -0.158 local terms energy: -246.753996 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -846.873161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.873161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.473161 (E_RNA) where: Base-Base interactions energy: -493.376 where: short stacking energy: -238.347 Base-Backbone interact. energy: -1.035 local terms energy: -230.062156 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -757.000520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.000520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.600520 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -185.428 Base-Backbone interact. energy: 1.699 local terms energy: -222.332478 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -794.836860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.836860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.836860 (E_RNA) where: Base-Base interactions energy: -461.747 where: short stacking energy: -204.621 Base-Backbone interact. energy: -1.414 local terms energy: -214.676296 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -721.738327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.738327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738327 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -189.183 Base-Backbone interact. energy: -0.923 local terms energy: -202.188871 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -705.972546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.972546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.372546 (E_RNA) where: Base-Base interactions energy: -401.908 where: short stacking energy: -178.721 Base-Backbone interact. energy: -0.614 local terms energy: -182.850780 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -598.265652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.465652 (E_RNA) where: Base-Base interactions energy: -320.631 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.490 local terms energy: -185.344677 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1009.260034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.260034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.860034 (E_RNA) where: Base-Base interactions energy: -615.694 where: short stacking energy: -264.095 Base-Backbone interact. energy: -2.391 local terms energy: -268.774878 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -75.463 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -949.574733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.574733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.974733 (E_RNA) where: Base-Base interactions energy: -554.919 where: short stacking energy: -261.878 Base-Backbone interact. energy: -1.221 local terms energy: -272.835297 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -916.521128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.521128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.721128 (E_RNA) where: Base-Base interactions energy: -545.204 where: short stacking energy: -232.293 Base-Backbone interact. energy: 0.794 local terms energy: -262.310550 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -69.134 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -808.680026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.680026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.880026 (E_RNA) where: Base-Base interactions energy: -449.013 where: short stacking energy: -211.049 Base-Backbone interact. energy: -0.407 local terms energy: -240.459981 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -845.351153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.351153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.751153 (E_RNA) where: Base-Base interactions energy: -473.210 where: short stacking energy: -219.397 Base-Backbone interact. energy: -0.254 local terms energy: -251.287252 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -63.746 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -774.629040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.629040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.229040 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -195.078 Base-Backbone interact. energy: -0.190 local terms energy: -226.220188 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -761.368914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.368914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.568914 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -195.850 Base-Backbone interact. energy: -0.958 local terms energy: -209.659326 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -734.343160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.343160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.543160 (E_RNA) where: Base-Base interactions energy: -400.938 where: short stacking energy: -188.231 Base-Backbone interact. energy: -0.799 local terms energy: -213.806265 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -737.674085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.674085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.874085 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -185.255 Base-Backbone interact. energy: -2.471 local terms energy: -214.602459 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -584.741212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.741212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.941212 (E_RNA) where: Base-Base interactions energy: -299.584 where: short stacking energy: -143.841 Base-Backbone interact. energy: -0.178 local terms energy: -193.179486 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -996.133852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.133852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.733852 (E_RNA) where: Base-Base interactions energy: -607.191 where: short stacking energy: -265.942 Base-Backbone interact. energy: -1.487 local terms energy: -265.055506 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -70.711 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -946.707057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.707057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.107057 (E_RNA) where: Base-Base interactions energy: -562.422 where: short stacking energy: -258.683 Base-Backbone interact. energy: -1.396 local terms energy: -262.289205 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -911.411674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.411674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.411674 (E_RNA) where: Base-Base interactions energy: -557.271 where: short stacking energy: -250.768 Base-Backbone interact. energy: -1.192 local terms energy: -244.948731 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -866.937378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.937378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.137378 (E_RNA) where: Base-Base interactions energy: -503.339 where: short stacking energy: -239.994 Base-Backbone interact. energy: 0.722 local terms energy: -245.520115 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -791.220329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.220329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.820329 (E_RNA) where: Base-Base interactions energy: -419.393 where: short stacking energy: -204.253 Base-Backbone interact. energy: -1.354 local terms energy: -248.073548 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -55.890 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -804.506731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.506731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.906731 (E_RNA) where: Base-Base interactions energy: -445.621 where: short stacking energy: -217.553 Base-Backbone interact. energy: -0.088 local terms energy: -238.197305 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -741.153233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.153233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.753233 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -185.944 Base-Backbone interact. energy: -0.525 local terms energy: -206.665876 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -722.662550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.662550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662550 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -179.868 Base-Backbone interact. energy: -0.819 local terms energy: -211.465609 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -704.291524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.291524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491524 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.040 local terms energy: -203.231569 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -569.061514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.061514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.261514 (E_RNA) where: Base-Base interactions energy: -309.445 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.193 local terms energy: -167.623008 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -990.967364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.967364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.567364 (E_RNA) where: Base-Base interactions energy: -599.867 where: short stacking energy: -254.416 Base-Backbone interact. energy: -4.320 local terms energy: -264.380718 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -72.819 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -944.192556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.192556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.792556 (E_RNA) where: Base-Base interactions energy: -577.695 where: short stacking energy: -254.371 Base-Backbone interact. energy: 0.354 local terms energy: -244.451212 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -905.288835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.288835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.888835 (E_RNA) where: Base-Base interactions energy: -524.949 where: short stacking energy: -267.883 Base-Backbone interact. energy: 0.295 local terms energy: -258.234681 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -75.840 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -918.193978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.193978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.593978 (E_RNA) where: Base-Base interactions energy: -557.377 where: short stacking energy: -260.381 Base-Backbone interact. energy: 0.750 local terms energy: -249.967245 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -77.396 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -805.082545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.082545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.282545 (E_RNA) where: Base-Base interactions energy: -448.947 where: short stacking energy: -215.542 Base-Backbone interact. energy: -1.293 local terms energy: -236.042076 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -763.111607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.111607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.711607 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -210.320 Base-Backbone interact. energy: -0.316 local terms energy: -209.864145 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -764.500417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.500417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.900417 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -203.446 Base-Backbone interact. energy: 0.062 local terms energy: -226.869532 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -754.592725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.592725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.192725 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -204.351 Base-Backbone interact. energy: 0.283 local terms energy: -213.706387 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -703.143761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.143761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543761 (E_RNA) where: Base-Base interactions energy: -374.000 where: short stacking energy: -159.126 Base-Backbone interact. energy: 0.082 local terms energy: -208.625377 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -596.117865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.117865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.517865 (E_RNA) where: Base-Base interactions energy: -331.639 where: short stacking energy: -164.465 Base-Backbone interact. energy: 2.984 local terms energy: -173.862597 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -983.347261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.347261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.947261 (E_RNA) where: Base-Base interactions energy: -583.917 where: short stacking energy: -252.560 Base-Backbone interact. energy: -2.951 local terms energy: -274.078704 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -70.038 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -964.271471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.271471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.871471 (E_RNA) where: Base-Base interactions energy: -581.679 where: short stacking energy: -258.854 Base-Backbone interact. energy: -0.627 local terms energy: -259.565601 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -71.464 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -911.604925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.604925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.004925 (E_RNA) where: Base-Base interactions energy: -517.513 where: short stacking energy: -255.998 Base-Backbone interact. energy: -1.202 local terms energy: -272.290535 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -81.382 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -888.001250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.001250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.601250 (E_RNA) where: Base-Base interactions energy: -511.820 where: short stacking energy: -245.630 Base-Backbone interact. energy: -3.330 local terms energy: -250.451905 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -65.633 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -871.342061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.342061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.942061 (E_RNA) where: Base-Base interactions energy: -513.812 where: short stacking energy: -245.991 Base-Backbone interact. energy: -0.907 local terms energy: -252.222693 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -63.610 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -776.954987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.954987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.954987 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -205.168 Base-Backbone interact. energy: -0.497 local terms energy: -216.766761 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -743.346904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.346904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.946904 (E_RNA) where: Base-Base interactions energy: -410.867 where: short stacking energy: -190.023 Base-Backbone interact. energy: -0.251 local terms energy: -218.829430 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -721.076423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.076423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476423 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -178.533 Base-Backbone interact. energy: -0.442 local terms energy: -211.220989 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -707.037230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.037230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437230 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -160.539 Base-Backbone interact. energy: 1.059 local terms energy: -220.338598 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -612.965518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.965518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.565518 (E_RNA) where: Base-Base interactions energy: -331.993 where: short stacking energy: -138.658 Base-Backbone interact. energy: -0.574 local terms energy: -166.998408 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1003.378901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.378901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.978901 (E_RNA) where: Base-Base interactions energy: -600.307 where: short stacking energy: -268.384 Base-Backbone interact. energy: -3.484 local terms energy: -277.188568 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -970.317366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.317366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.917366 (E_RNA) where: Base-Base interactions energy: -578.096 where: short stacking energy: -275.148 Base-Backbone interact. energy: 0.228 local terms energy: -270.049647 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -75.990 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -879.495460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.495460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.095460 (E_RNA) where: Base-Base interactions energy: -515.572 where: short stacking energy: -230.797 Base-Backbone interact. energy: -1.162 local terms energy: -240.361603 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -847.313016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.313016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.913016 (E_RNA) where: Base-Base interactions energy: -480.196 where: short stacking energy: -218.000 Base-Backbone interact. energy: -0.242 local terms energy: -244.474407 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -872.877771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.877771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.077771 (E_RNA) where: Base-Base interactions energy: -525.369 where: short stacking energy: -243.126 Base-Backbone interact. energy: 0.274 local terms energy: -237.983284 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -780.201390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.201390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.601390 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -209.665 Base-Backbone interact. energy: 0.157 local terms energy: -219.770302 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -741.388896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.388896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.788896 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -177.506 Base-Backbone interact. energy: 0.415 local terms energy: -208.252704 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -758.376494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.376494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.976494 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -180.222 Base-Backbone interact. energy: -0.722 local terms energy: -224.375373 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -706.705107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.705107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505107 (E_RNA) where: Base-Base interactions energy: -398.988 where: short stacking energy: -175.668 Base-Backbone interact. energy: 1.209 local terms energy: -193.726332 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -636.237225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.237225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.237225 (E_RNA) where: Base-Base interactions energy: -345.709 where: short stacking energy: -147.063 Base-Backbone interact. energy: -1.025 local terms energy: -181.503212 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -995.017975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.017975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.417975 (E_RNA) where: Base-Base interactions energy: -594.693 where: short stacking energy: -257.166 Base-Backbone interact. energy: -0.823 local terms energy: -278.901715 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -969.161846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.161846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.761846 (E_RNA) where: Base-Base interactions energy: -561.419 where: short stacking energy: -263.630 Base-Backbone interact. energy: -0.309 local terms energy: -285.033517 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -73.983 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -914.694633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.694633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.894633 (E_RNA) where: Base-Base interactions energy: -545.707 where: short stacking energy: -231.769 Base-Backbone interact. energy: -0.026 local terms energy: -250.161097 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -882.411536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.411536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.011536 (E_RNA) where: Base-Base interactions energy: -514.115 where: short stacking energy: -233.781 Base-Backbone interact. energy: 0.425 local terms energy: -246.322013 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -69.178 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -876.286683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.286683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.886683 (E_RNA) where: Base-Base interactions energy: -516.681 where: short stacking energy: -233.380 Base-Backbone interact. energy: -0.906 local terms energy: -254.299487 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -64.116 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -792.815213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.815213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.215213 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -217.547 Base-Backbone interact. energy: -0.222 local terms energy: -235.712049 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -752.795166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.795166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.395166 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -182.357 Base-Backbone interact. energy: -0.350 local terms energy: -216.316859 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -743.680329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.680329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.280329 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -175.746 Base-Backbone interact. energy: 0.537 local terms energy: -200.633975 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -718.124573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.124573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.124573 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -194.027 Base-Backbone interact. energy: 0.587 local terms energy: -194.609697 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -635.573833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.573833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.773833 (E_RNA) where: Base-Base interactions energy: -341.660 where: short stacking energy: -146.138 Base-Backbone interact. energy: -1.312 local terms energy: -182.801600 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -979.173019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.173019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.773019 (E_RNA) where: Base-Base interactions energy: -588.282 where: short stacking energy: -268.331 Base-Backbone interact. energy: -0.412 local terms energy: -268.078327 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -982.363772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.363772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.963772 (E_RNA) where: Base-Base interactions energy: -592.533 where: short stacking energy: -262.744 Base-Backbone interact. energy: -1.703 local terms energy: -265.727964 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -931.172365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.172365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.572365 (E_RNA) where: Base-Base interactions energy: -555.331 where: short stacking energy: -247.137 Base-Backbone interact. energy: -1.677 local terms energy: -253.564396 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -65.641 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -879.984370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.984370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.184370 (E_RNA) where: Base-Base interactions energy: -498.975 where: short stacking energy: -249.618 Base-Backbone interact. energy: -0.214 local terms energy: -261.994770 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -881.536494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.536494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.936494 (E_RNA) where: Base-Base interactions energy: -529.928 where: short stacking energy: -224.844 Base-Backbone interact. energy: -0.483 local terms energy: -239.525157 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -60.859 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -766.798269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.798269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.998269 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -206.803 Base-Backbone interact. energy: 0.535 local terms energy: -222.940099 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -756.716898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.716898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.116898 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -189.341 Base-Backbone interact. energy: -0.998 local terms energy: -217.823405 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -735.568125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.568125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.768125 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -195.651 Base-Backbone interact. energy: -1.462 local terms energy: -200.387637 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -694.790480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.790480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190480 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -177.434 Base-Backbone interact. energy: 0.042 local terms energy: -188.758867 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -654.494513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.494513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694513 (E_RNA) where: Base-Base interactions energy: -361.328 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.940 local terms energy: -182.425759 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -994.630432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.630432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.230432 (E_RNA) where: Base-Base interactions energy: -590.298 where: short stacking energy: -278.178 Base-Backbone interact. energy: -0.791 local terms energy: -281.141732 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -967.708766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.708766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.108766 (E_RNA) where: Base-Base interactions energy: -593.534 where: short stacking energy: -255.947 Base-Backbone interact. energy: -2.222 local terms energy: -251.353291 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -64.989 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -950.545349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.545349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.145349 (E_RNA) where: Base-Base interactions energy: -566.819 where: short stacking energy: -258.896 Base-Backbone interact. energy: -0.381 local terms energy: -260.945661 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -915.537497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.537497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.737497 (E_RNA) where: Base-Base interactions energy: -540.645 where: short stacking energy: -246.074 Base-Backbone interact. energy: -0.685 local terms energy: -264.407611 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -73.431 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -843.142139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.142139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.542139 (E_RNA) where: Base-Base interactions energy: -488.230 where: short stacking energy: -230.094 Base-Backbone interact. energy: -0.707 local terms energy: -233.605529 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -784.842874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.842874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.442874 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -200.054 Base-Backbone interact. energy: -0.847 local terms energy: -229.936807 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -771.268570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.268570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.468570 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -211.781 Base-Backbone interact. energy: 1.468 local terms energy: -223.889319 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -728.271103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.271103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.071103 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -193.466 Base-Backbone interact. energy: -0.972 local terms energy: -197.988706 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -721.794673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.794673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394673 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -193.255 Base-Backbone interact. energy: -0.552 local terms energy: -192.802801 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -629.382384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.382384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.582384 (E_RNA) where: Base-Base interactions energy: -328.555 where: short stacking energy: -143.088 Base-Backbone interact. energy: 2.276 local terms energy: -193.303037 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -975.232885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.232885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.632885 (E_RNA) where: Base-Base interactions energy: -584.269 where: short stacking energy: -261.662 Base-Backbone interact. energy: -2.967 local terms energy: -267.396470 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -75.154 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -984.541703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.541703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.141703 (E_RNA) where: Base-Base interactions energy: -587.703 where: short stacking energy: -260.088 Base-Backbone interact. energy: -1.599 local terms energy: -272.840158 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -79.977 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -945.605648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.605648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.205648 (E_RNA) where: Base-Base interactions energy: -576.799 where: short stacking energy: -260.147 Base-Backbone interact. energy: -1.556 local terms energy: -244.851184 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -71.231 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -910.723788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.723788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.723788 (E_RNA) where: Base-Base interactions energy: -541.557 where: short stacking energy: -243.311 Base-Backbone interact. energy: 0.402 local terms energy: -261.569543 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -73.564 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -804.442188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.442188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.842188 (E_RNA) where: Base-Base interactions energy: -459.578 where: short stacking energy: -224.203 Base-Backbone interact. energy: 1.881 local terms energy: -226.144808 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -794.320870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.320870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.520870 (E_RNA) where: Base-Base interactions energy: -457.118 where: short stacking energy: -231.497 Base-Backbone interact. energy: 1.233 local terms energy: -219.636761 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -768.344954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.344954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.144954 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -192.640 Base-Backbone interact. energy: 1.757 local terms energy: -233.586728 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -720.501528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.501528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901528 (E_RNA) where: Base-Base interactions energy: -398.050 where: short stacking energy: -195.683 Base-Backbone interact. energy: -2.401 local terms energy: -199.451183 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -732.538200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.538200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.738200 (E_RNA) where: Base-Base interactions energy: -423.291 where: short stacking energy: -186.938 Base-Backbone interact. energy: 1.370 local terms energy: -191.816738 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -675.090899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.090899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.290899 (E_RNA) where: Base-Base interactions energy: -360.596 where: short stacking energy: -165.285 Base-Backbone interact. energy: -1.163 local terms energy: -194.531185 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -979.027247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.027247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.627247 (E_RNA) where: Base-Base interactions energy: -584.604 where: short stacking energy: -261.265 Base-Backbone interact. energy: -0.913 local terms energy: -271.110953 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -958.125266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.125266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.725266 (E_RNA) where: Base-Base interactions energy: -576.280 where: short stacking energy: -249.319 Base-Backbone interact. energy: 0.225 local terms energy: -259.669797 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -948.604254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.604254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.204254 (E_RNA) where: Base-Base interactions energy: -570.666 where: short stacking energy: -244.710 Base-Backbone interact. energy: 2.118 local terms energy: -257.655976 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -920.149935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.149935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.349935 (E_RNA) where: Base-Base interactions energy: -540.105 where: short stacking energy: -260.683 Base-Backbone interact. energy: -0.125 local terms energy: -270.120627 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -76.671 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -800.806213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.806213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.206213 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -224.007 Base-Backbone interact. energy: 0.833 local terms energy: -236.746795 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -781.707715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.707715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.307715 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -182.488 Base-Backbone interact. energy: -1.641 local terms energy: -218.712120 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -779.006478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.006478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.606478 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -210.251 Base-Backbone interact. energy: -0.041 local terms energy: -224.065017 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -721.124575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.124575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524575 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -184.885 Base-Backbone interact. energy: 0.775 local terms energy: -210.630227 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -714.515509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.515509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.715509 (E_RNA) where: Base-Base interactions energy: -396.578 where: short stacking energy: -193.968 Base-Backbone interact. energy: -1.529 local terms energy: -197.608403 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -684.338015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.338015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.938015 (E_RNA) where: Base-Base interactions energy: -357.576 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.529 local terms energy: -212.833443 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -958.899550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.899550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.299550 (E_RNA) where: Base-Base interactions energy: -580.857 where: short stacking energy: -250.098 Base-Backbone interact. energy: 2.212 local terms energy: -259.654766 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -957.681877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.681877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.081877 (E_RNA) where: Base-Base interactions energy: -559.673 where: short stacking energy: -242.881 Base-Backbone interact. energy: -0.699 local terms energy: -276.709285 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -76.871 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -949.069198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.069198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.669198 (E_RNA) where: Base-Base interactions energy: -572.068 where: short stacking energy: -250.654 Base-Backbone interact. energy: 0.479 local terms energy: -255.079924 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -916.023340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.023340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.623340 (E_RNA) where: Base-Base interactions energy: -528.328 where: short stacking energy: -254.878 Base-Backbone interact. energy: -0.816 local terms energy: -282.478960 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -73.405 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -802.217117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.217117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.617117 (E_RNA) where: Base-Base interactions energy: -456.351 where: short stacking energy: -218.921 Base-Backbone interact. energy: 5.972 local terms energy: -231.238104 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -769.254519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.254519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.454519 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -197.572 Base-Backbone interact. energy: -0.873 local terms energy: -218.416447 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -784.012914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.012914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.612914 (E_RNA) where: Base-Base interactions energy: -437.676 where: short stacking energy: -208.261 Base-Backbone interact. energy: -0.904 local terms energy: -223.032415 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -727.963098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.963098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.563098 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.056 local terms energy: -187.622517 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -704.372526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.372526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972526 (E_RNA) where: Base-Base interactions energy: -383.232 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.781 local terms energy: -197.959179 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -693.944625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.944625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344625 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -160.416 Base-Backbone interact. energy: 1.448 local terms energy: -193.277607 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -971.914736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.914736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.514736 (E_RNA) where: Base-Base interactions energy: -578.803 where: short stacking energy: -259.978 Base-Backbone interact. energy: -2.202 local terms energy: -268.509724 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -963.058031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.058031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.658031 (E_RNA) where: Base-Base interactions energy: -575.918 where: short stacking energy: -273.865 Base-Backbone interact. energy: -0.120 local terms energy: -264.620451 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -75.862 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -952.397225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.397225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.797225 (E_RNA) where: Base-Base interactions energy: -558.772 where: short stacking energy: -253.829 Base-Backbone interact. energy: -0.416 local terms energy: -272.609874 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -922.871358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.871358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.871358 (E_RNA) where: Base-Base interactions energy: -566.882 where: short stacking energy: -249.978 Base-Backbone interact. energy: -0.485 local terms energy: -247.504120 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -788.034742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.034742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.234742 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -219.686 Base-Backbone interact. energy: 0.200 local terms energy: -235.287113 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -769.198246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.198246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.598246 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -189.271 Base-Backbone interact. energy: -0.308 local terms energy: -226.198919 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -769.306784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.306784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.706784 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -189.788 Base-Backbone interact. energy: 2.063 local terms energy: -233.558369 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -763.220975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.220975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.620975 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -192.098 Base-Backbone interact. energy: 0.147 local terms energy: -210.740189 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -686.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.304511 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -176.427 Base-Backbone interact. energy: -1.501 local terms energy: -181.519130 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -691.569309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.569309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.569309 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.088 local terms energy: -200.960810 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -982.485747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.485747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.085747 (E_RNA) where: Base-Base interactions energy: -595.789 where: short stacking energy: -278.007 Base-Backbone interact. energy: -0.594 local terms energy: -263.702786 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -68.853 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -966.326244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.326244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.926244 (E_RNA) where: Base-Base interactions energy: -586.650 where: short stacking energy: -249.647 Base-Backbone interact. energy: -1.358 local terms energy: -255.918548 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -942.888166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.888166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.088166 (E_RNA) where: Base-Base interactions energy: -566.834 where: short stacking energy: -254.302 Base-Backbone interact. energy: -0.578 local terms energy: -265.676327 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -73.315 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -897.095816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.095816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.495816 (E_RNA) where: Base-Base interactions energy: -527.982 where: short stacking energy: -220.363 Base-Backbone interact. energy: 0.207 local terms energy: -248.721072 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -788.791113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.791113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.991113 (E_RNA) where: Base-Base interactions energy: -438.892 where: short stacking energy: -201.842 Base-Backbone interact. energy: -0.207 local terms energy: -230.892585 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -746.050519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.050519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.450519 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -180.714 Base-Backbone interact. energy: -1.217 local terms energy: -208.516416 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -778.768906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.768906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.568906 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -199.457 Base-Backbone interact. energy: 0.299 local terms energy: -240.218965 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -731.019476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.019476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.419476 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -185.335 Base-Backbone interact. energy: -0.326 local terms energy: -202.334349 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -710.235386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.235386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635386 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -177.697 Base-Backbone interact. energy: -0.534 local terms energy: -208.166736 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -670.612474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.612474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612474 (E_RNA) where: Base-Base interactions energy: -371.019 where: short stacking energy: -170.927 Base-Backbone interact. energy: -1.055 local terms energy: -181.538310 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -975.740391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.740391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.340391 (E_RNA) where: Base-Base interactions energy: -584.661 where: short stacking energy: -254.648 Base-Backbone interact. energy: -1.307 local terms energy: -267.372209 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -62.724 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -964.946516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.946516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.746516 (E_RNA) where: Base-Base interactions energy: -588.455 where: short stacking energy: -266.719 Base-Backbone interact. energy: -0.641 local terms energy: -269.650615 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -932.547530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.547530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.947530 (E_RNA) where: Base-Base interactions energy: -568.844 where: short stacking energy: -245.117 Base-Backbone interact. energy: -1.014 local terms energy: -242.089956 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -927.306892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.306892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.706892 (E_RNA) where: Base-Base interactions energy: -546.355 where: short stacking energy: -239.190 Base-Backbone interact. energy: -0.418 local terms energy: -259.933599 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -786.222398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.222398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.622398 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -189.861 Base-Backbone interact. energy: -1.077 local terms energy: -245.887614 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -777.557021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.557021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.757021 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -205.720 Base-Backbone interact. energy: -2.846 local terms energy: -222.091288 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -54.775 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -773.422020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.422020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.022020 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -200.385 Base-Backbone interact. energy: -1.015 local terms energy: -218.511415 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -713.997055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.997055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597055 (E_RNA) where: Base-Base interactions energy: -392.937 where: short stacking energy: -174.014 Base-Backbone interact. energy: -1.226 local terms energy: -197.434200 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -707.176700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.176700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576700 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.472 local terms energy: -214.052367 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -701.998847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.998847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.198847 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -153.463 Base-Backbone interact. energy: -2.646 local terms energy: -189.367437 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -964.590968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.590968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.190968 (E_RNA) where: Base-Base interactions energy: -576.493 where: short stacking energy: -257.979 Base-Backbone interact. energy: 0.208 local terms energy: -265.906048 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -962.347789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.347789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.147789 (E_RNA) where: Base-Base interactions energy: -578.228 where: short stacking energy: -264.614 Base-Backbone interact. energy: 0.463 local terms energy: -278.382933 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -941.707990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.707990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.307990 (E_RNA) where: Base-Base interactions energy: -569.445 where: short stacking energy: -257.570 Base-Backbone interact. energy: 0.889 local terms energy: -250.752794 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -73.064 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -914.469320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.469320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.669320 (E_RNA) where: Base-Base interactions energy: -561.333 where: short stacking energy: -223.532 Base-Backbone interact. energy: -0.262 local terms energy: -234.073774 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -815.739657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.739657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.139657 (E_RNA) where: Base-Base interactions energy: -464.397 where: short stacking energy: -216.797 Base-Backbone interact. energy: -0.224 local terms energy: -230.518930 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -783.571579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.571579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.171579 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -214.092 Base-Backbone interact. energy: -0.922 local terms energy: -239.588681 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -752.771990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.771990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.171990 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -202.295 Base-Backbone interact. energy: 2.130 local terms energy: -206.055347 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -741.085104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.085104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.485104 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -192.952 Base-Backbone interact. energy: -1.208 local terms energy: -202.226710 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -717.981779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.981779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.581779 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -188.344 Base-Backbone interact. energy: -1.058 local terms energy: -191.982967 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -701.823922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.823922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023922 (E_RNA) where: Base-Base interactions energy: -380.481 where: short stacking energy: -166.304 Base-Backbone interact. energy: 0.803 local terms energy: -203.345498 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -968.178608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.778608 (E_RNA) where: Base-Base interactions energy: -586.105 where: short stacking energy: -256.791 Base-Backbone interact. energy: 1.226 local terms energy: -260.899566 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -963.574380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.574380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.174380 (E_RNA) where: Base-Base interactions energy: -582.381 where: short stacking energy: -255.758 Base-Backbone interact. energy: 0.478 local terms energy: -259.271221 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -942.538443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.538443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.738443 (E_RNA) where: Base-Base interactions energy: -556.958 where: short stacking energy: -270.471 Base-Backbone interact. energy: 2.111 local terms energy: -277.890781 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -78.027 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -908.475670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.475670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.275670 (E_RNA) where: Base-Base interactions energy: -550.324 where: short stacking energy: -236.695 Base-Backbone interact. energy: -0.716 local terms energy: -242.235174 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -64.970 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -787.161345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.161345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.761345 (E_RNA) where: Base-Base interactions energy: -450.205 where: short stacking energy: -213.729 Base-Backbone interact. energy: -0.563 local terms energy: -213.993277 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -763.035011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.035011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.435011 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -199.776 Base-Backbone interact. energy: -1.463 local terms energy: -203.279209 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -769.169791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.169791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.569791 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -196.282 Base-Backbone interact. energy: -0.922 local terms energy: -225.587458 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -748.496898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.496898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.096898 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -191.986 Base-Backbone interact. energy: -1.015 local terms energy: -205.135607 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -707.311341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.311341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.711341 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -171.797 Base-Backbone interact. energy: 0.406 local terms energy: -198.907118 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -699.855532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.855532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255532 (E_RNA) where: Base-Base interactions energy: -371.475 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.423 local terms energy: -207.357174 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -973.072030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.072030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.672030 (E_RNA) where: Base-Base interactions energy: -576.581 where: short stacking energy: -261.146 Base-Backbone interact. energy: -0.604 local terms energy: -273.487162 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -73.762 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -966.353121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.353121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.953121 (E_RNA) where: Base-Base interactions energy: -570.055 where: short stacking energy: -250.876 Base-Backbone interact. energy: -0.248 local terms energy: -273.650057 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -73.484 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -954.857680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.857680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.057680 (E_RNA) where: Base-Base interactions energy: -586.835 where: short stacking energy: -248.418 Base-Backbone interact. energy: -2.103 local terms energy: -247.119645 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -916.174188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.174188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.374188 (E_RNA) where: Base-Base interactions energy: -543.025 where: short stacking energy: -254.732 Base-Backbone interact. energy: -0.434 local terms energy: -262.914425 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -70.913 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -787.304812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.304812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.904812 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -202.642 Base-Backbone interact. energy: -1.653 local terms energy: -229.780780 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -816.447892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.447892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.047892 (E_RNA) where: Base-Base interactions energy: -472.298 where: short stacking energy: -216.385 Base-Backbone interact. energy: 0.876 local terms energy: -222.626369 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -783.841138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.841138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.441138 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -201.440 Base-Backbone interact. energy: -0.353 local terms energy: -230.409759 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -754.499322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.499322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.299322 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -204.475 Base-Backbone interact. energy: 0.597 local terms energy: -218.682751 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -691.683793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.683793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483793 (E_RNA) where: Base-Base interactions energy: -395.830 where: short stacking energy: -167.294 Base-Backbone interact. energy: -1.623 local terms energy: -179.030527 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -673.874804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.874804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874804 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.537 local terms energy: -190.142418 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -973.129635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.129635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.529635 (E_RNA) where: Base-Base interactions energy: -583.992 where: short stacking energy: -256.393 Base-Backbone interact. energy: -0.882 local terms energy: -267.655699 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -67.675 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -964.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.039775 (E_RNA) where: Base-Base interactions energy: -580.909 where: short stacking energy: -266.107 Base-Backbone interact. energy: -1.326 local terms energy: -261.803884 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -81.873 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -947.057569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.057569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.657569 (E_RNA) where: Base-Base interactions energy: -569.316 where: short stacking energy: -237.626 Base-Backbone interact. energy: -2.085 local terms energy: -253.256711 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -917.759532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.759532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.759532 (E_RNA) where: Base-Base interactions energy: -547.930 where: short stacking energy: -236.655 Base-Backbone interact. energy: -1.126 local terms energy: -260.702842 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -794.644905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.644905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.244905 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -195.296 Base-Backbone interact. energy: -2.300 local terms energy: -229.139704 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -814.132294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.132294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.532294 (E_RNA) where: Base-Base interactions energy: -457.032 where: short stacking energy: -217.868 Base-Backbone interact. energy: -1.585 local terms energy: -234.914603 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -776.289203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.289203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.289203 (E_RNA) where: Base-Base interactions energy: -453.176 where: short stacking energy: -214.735 Base-Backbone interact. energy: 3.021 local terms energy: -209.133775 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -742.380969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.380969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.780969 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -190.631 Base-Backbone interact. energy: -1.782 local terms energy: -196.939861 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -684.272112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.272112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072112 (E_RNA) where: Base-Base interactions energy: -367.469 where: short stacking energy: -165.308 Base-Backbone interact. energy: 1.295 local terms energy: -202.897420 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -652.168931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.168931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.568931 (E_RNA) where: Base-Base interactions energy: -352.973 where: short stacking energy: -152.764 Base-Backbone interact. energy: -1.428 local terms energy: -186.167885 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -983.618922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.618922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.218922 (E_RNA) where: Base-Base interactions energy: -591.469 where: short stacking energy: -271.602 Base-Backbone interact. energy: 0.141 local terms energy: -269.890800 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -964.816264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.816264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.416264 (E_RNA) where: Base-Base interactions energy: -568.872 where: short stacking energy: -253.724 Base-Backbone interact. energy: -0.971 local terms energy: -272.573001 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -70.865 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -953.737861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.737861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.337861 (E_RNA) where: Base-Base interactions energy: -565.924 where: short stacking energy: -238.783 Base-Backbone interact. energy: -1.350 local terms energy: -264.064206 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -932.534684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.534684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.534684 (E_RNA) where: Base-Base interactions energy: -561.143 where: short stacking energy: -262.392 Base-Backbone interact. energy: -0.160 local terms energy: -263.231429 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -812.981065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.981065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.381065 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -206.916 Base-Backbone interact. energy: -2.112 local terms energy: -248.400397 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -762.045769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.045769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.245769 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -195.725 Base-Backbone interact. energy: -4.550 local terms energy: -203.363351 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -723.855804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.855804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055804 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.195 local terms energy: -199.518029 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -773.541670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.541670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.341670 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -199.678 Base-Backbone interact. energy: 0.987 local terms energy: -225.671635 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -719.245073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.245073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.645073 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -175.141 Base-Backbone interact. energy: -2.358 local terms energy: -202.788662 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -686.728338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.728338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328338 (E_RNA) where: Base-Base interactions energy: -363.908 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.081 local terms energy: -200.339740 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -964.041722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.041722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.641722 (E_RNA) where: Base-Base interactions energy: -566.613 where: short stacking energy: -258.269 Base-Backbone interact. energy: -0.527 local terms energy: -274.501399 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -77.221 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1006.184176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.184176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.584176 (E_RNA) where: Base-Base interactions energy: -629.116 where: short stacking energy: -267.171 Base-Backbone interact. energy: 2.657 local terms energy: -259.124976 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -952.835870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.835870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.435870 (E_RNA) where: Base-Base interactions energy: -558.989 where: short stacking energy: -247.135 Base-Backbone interact. energy: -1.397 local terms energy: -270.050008 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -71.961 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -950.876442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.876442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.476442 (E_RNA) where: Base-Base interactions energy: -577.729 where: short stacking energy: -276.643 Base-Backbone interact. energy: -0.454 local terms energy: -268.293861 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -80.482 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -840.447739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.447739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.447739 (E_RNA) where: Base-Base interactions energy: -466.763 where: short stacking energy: -232.363 Base-Backbone interact. energy: -0.351 local terms energy: -256.333690 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -736.779248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.779248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.979248 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -182.275 Base-Backbone interact. energy: 0.440 local terms energy: -224.997638 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -751.309503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.309503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.509503 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -183.279 Base-Backbone interact. energy: 0.748 local terms energy: -226.111129 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -722.585200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.585200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.985200 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -185.265 Base-Backbone interact. energy: -0.919 local terms energy: -194.152622 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -704.283004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.283004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.483004 (E_RNA) where: Base-Base interactions energy: -400.731 where: short stacking energy: -175.254 Base-Backbone interact. energy: 0.026 local terms energy: -184.778668 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -689.450298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.450298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.050298 (E_RNA) where: Base-Base interactions energy: -378.653 where: short stacking energy: -169.383 Base-Backbone interact. energy: -1.442 local terms energy: -186.954566 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -964.502756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.502756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.102756 (E_RNA) where: Base-Base interactions energy: -574.617 where: short stacking energy: -276.638 Base-Backbone interact. energy: -0.056 local terms energy: -267.429643 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -76.797 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -969.826399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.826399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.226399 (E_RNA) where: Base-Base interactions energy: -600.658 where: short stacking energy: -246.325 Base-Backbone interact. energy: 3.647 local terms energy: -252.215377 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -968.029326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.029326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.429326 (E_RNA) where: Base-Base interactions energy: -578.856 where: short stacking energy: -261.413 Base-Backbone interact. energy: -0.854 local terms energy: -276.718610 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -920.842114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.842114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.242114 (E_RNA) where: Base-Base interactions energy: -549.251 where: short stacking energy: -239.415 Base-Backbone interact. energy: -0.746 local terms energy: -250.244341 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -67.619 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -818.892952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.892952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.492952 (E_RNA) where: Base-Base interactions energy: -475.167 where: short stacking energy: -213.080 Base-Backbone interact. energy: -0.876 local terms energy: -220.450168 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -746.912556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.912556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.312556 (E_RNA) where: Base-Base interactions energy: -418.206 where: short stacking energy: -187.136 Base-Backbone interact. energy: -2.300 local terms energy: -205.806304 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -772.835927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.835927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.835927 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -206.637 Base-Backbone interact. energy: -0.507 local terms energy: -227.968980 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -776.044343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.044343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.244343 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -194.080 Base-Backbone interact. energy: -0.753 local terms energy: -214.123594 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -706.039830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.039830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.039830 (E_RNA) where: Base-Base interactions energy: -387.635 where: short stacking energy: -175.612 Base-Backbone interact. energy: -1.278 local terms energy: -200.127041 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -676.276862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.276862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876862 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -156.534 Base-Backbone interact. energy: -1.811 local terms energy: -181.198956 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -975.474557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.474557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.674557 (E_RNA) where: Base-Base interactions energy: -576.198 where: short stacking energy: -261.423 Base-Backbone interact. energy: -0.407 local terms energy: -280.069562 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -81.430 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -984.052577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.052577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.652577 (E_RNA) where: Base-Base interactions energy: -604.329 where: short stacking energy: -256.868 Base-Backbone interact. energy: 6.508 local terms energy: -263.831003 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -945.930560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.930560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.130560 (E_RNA) where: Base-Base interactions energy: -563.454 where: short stacking energy: -259.963 Base-Backbone interact. energy: -1.596 local terms energy: -271.080667 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -944.990794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.990794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.390794 (E_RNA) where: Base-Base interactions energy: -563.399 where: short stacking energy: -256.947 Base-Backbone interact. energy: -0.977 local terms energy: -260.014127 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -72.434 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -845.767938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.767938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.967938 (E_RNA) where: Base-Base interactions energy: -481.452 where: short stacking energy: -242.317 Base-Backbone interact. energy: -1.311 local terms energy: -244.205295 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -774.894536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.894536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.094536 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -198.025 Base-Backbone interact. energy: -0.747 local terms energy: -218.374028 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -741.331554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.331554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.731554 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -190.532 Base-Backbone interact. energy: 1.364 local terms energy: -214.860127 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -786.234545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.234545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.634545 (E_RNA) where: Base-Base interactions energy: -456.478 where: short stacking energy: -207.103 Base-Backbone interact. energy: -0.520 local terms energy: -208.636783 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -709.171186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.171186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571186 (E_RNA) where: Base-Base interactions energy: -397.793 where: short stacking energy: -186.651 Base-Backbone interact. energy: -0.348 local terms energy: -190.430069 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -675.245210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.245210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.645210 (E_RNA) where: Base-Base interactions energy: -358.654 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.486 local terms energy: -195.505298 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -997.489160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.489160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.889160 (E_RNA) where: Base-Base interactions energy: -606.617 where: short stacking energy: -251.982 Base-Backbone interact. energy: -1.593 local terms energy: -268.680014 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -944.018600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.018600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.418600 (E_RNA) where: Base-Base interactions energy: -558.625 where: short stacking energy: -256.752 Base-Backbone interact. energy: -0.662 local terms energy: -264.131530 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -969.727765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.727765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.927765 (E_RNA) where: Base-Base interactions energy: -572.475 where: short stacking energy: -259.380 Base-Backbone interact. energy: -0.709 local terms energy: -277.743138 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -925.431211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.431211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.431211 (E_RNA) where: Base-Base interactions energy: -543.752 where: short stacking energy: -236.580 Base-Backbone interact. energy: -0.757 local terms energy: -272.922051 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -858.270137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.270137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.870137 (E_RNA) where: Base-Base interactions energy: -497.721 where: short stacking energy: -219.430 Base-Backbone interact. energy: -0.822 local terms energy: -237.326727 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -783.398326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.398326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.798326 (E_RNA) where: Base-Base interactions energy: -429.299 where: short stacking energy: -189.033 Base-Backbone interact. energy: -0.560 local terms energy: -232.938364 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -767.018272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.018272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.418272 (E_RNA) where: Base-Base interactions energy: -436.549 where: short stacking energy: -208.171 Base-Backbone interact. energy: -1.552 local terms energy: -208.317103 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -739.090885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.090885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.690885 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -185.605 Base-Backbone interact. energy: 1.619 local terms energy: -204.770865 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -710.410996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.410996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410996 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -183.703 Base-Backbone interact. energy: 0.063 local terms energy: -204.179141 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -682.091141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.091141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091141 (E_RNA) where: Base-Base interactions energy: -380.193 where: short stacking energy: -164.947 Base-Backbone interact. energy: -1.332 local terms energy: -183.567023 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -996.654595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.654595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.254595 (E_RNA) where: Base-Base interactions energy: -604.969 where: short stacking energy: -262.997 Base-Backbone interact. energy: -1.607 local terms energy: -267.679349 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -962.515053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.515053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.915053 (E_RNA) where: Base-Base interactions energy: -576.598 where: short stacking energy: -253.040 Base-Backbone interact. energy: 1.233 local terms energy: -266.550052 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -920.493815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.493815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.093815 (E_RNA) where: Base-Base interactions energy: -556.125 where: short stacking energy: -236.587 Base-Backbone interact. energy: -0.389 local terms energy: -241.580593 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -922.154370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.154370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.354370 (E_RNA) where: Base-Base interactions energy: -551.138 where: short stacking energy: -260.297 Base-Backbone interact. energy: -0.982 local terms energy: -260.234673 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -850.865297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.865297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.265297 (E_RNA) where: Base-Base interactions energy: -487.588 where: short stacking energy: -236.163 Base-Backbone interact. energy: -0.344 local terms energy: -242.332983 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -64.455 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -764.023255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.023255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.623255 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -216.312 Base-Backbone interact. energy: -0.683 local terms energy: -226.054798 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -772.221619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.221619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.221619 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -196.798 Base-Backbone interact. energy: -1.069 local terms energy: -225.204972 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -731.630065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.630065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030065 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -193.579 Base-Backbone interact. energy: -0.781 local terms energy: -204.086593 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -726.960995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.960995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.360995 (E_RNA) where: Base-Base interactions energy: -408.703 where: short stacking energy: -182.143 Base-Backbone interact. energy: 0.152 local terms energy: -197.810071 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -683.763178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.763178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.163178 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.623 local terms energy: -183.122384 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -981.172482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.172482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.772482 (E_RNA) where: Base-Base interactions energy: -602.924 where: short stacking energy: -268.974 Base-Backbone interact. energy: -2.408 local terms energy: -253.439951 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -965.193933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.193933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.793933 (E_RNA) where: Base-Base interactions energy: -574.353 where: short stacking energy: -252.701 Base-Backbone interact. energy: -0.258 local terms energy: -268.183096 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -948.547901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.547901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.747901 (E_RNA) where: Base-Base interactions energy: -576.684 where: short stacking energy: -259.105 Base-Backbone interact. energy: 1.632 local terms energy: -254.695992 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -73.765 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -910.947988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.947988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.947988 (E_RNA) where: Base-Base interactions energy: -533.324 where: short stacking energy: -253.900 Base-Backbone interact. energy: -0.555 local terms energy: -269.068900 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -72.044 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -843.486540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.486540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.086540 (E_RNA) where: Base-Base interactions energy: -485.540 where: short stacking energy: -227.241 Base-Backbone interact. energy: -1.401 local terms energy: -234.146014 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -762.781967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.781967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.781967 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -197.948 Base-Backbone interact. energy: -0.493 local terms energy: -217.655595 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -749.423939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.423939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.423939 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -197.613 Base-Backbone interact. energy: 1.475 local terms energy: -214.387226 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -756.958005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.958005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.158005 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -190.442 Base-Backbone interact. energy: -0.699 local terms energy: -216.446552 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -707.490308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.490308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890308 (E_RNA) where: Base-Base interactions energy: -388.624 where: short stacking energy: -173.418 Base-Backbone interact. energy: -1.055 local terms energy: -197.211458 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -698.562464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.562464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.962464 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.099 local terms energy: -188.966259 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -985.011850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.011850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.611850 (E_RNA) where: Base-Base interactions energy: -600.340 where: short stacking energy: -263.045 Base-Backbone interact. energy: 0.052 local terms energy: -262.323827 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -965.150414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.150414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.350414 (E_RNA) where: Base-Base interactions energy: -570.787 where: short stacking energy: -265.581 Base-Backbone interact. energy: -0.034 local terms energy: -275.529338 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -922.674013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.674013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.074013 (E_RNA) where: Base-Base interactions energy: -535.978 where: short stacking energy: -228.270 Base-Backbone interact. energy: -3.372 local terms energy: -262.724401 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -68.531 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -914.362752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.362752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.362752 (E_RNA) where: Base-Base interactions energy: -561.846 where: short stacking energy: -272.651 Base-Backbone interact. energy: -0.446 local terms energy: -244.070257 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -74.937 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -851.072241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.072241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.072241 (E_RNA) where: Base-Base interactions energy: -485.317 where: short stacking energy: -222.701 Base-Backbone interact. energy: -0.636 local terms energy: -248.119400 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -794.319985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.319985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.919985 (E_RNA) where: Base-Base interactions energy: -465.176 where: short stacking energy: -221.028 Base-Backbone interact. energy: -0.308 local terms energy: -206.435589 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -743.217411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.217411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.817411 (E_RNA) where: Base-Base interactions energy: -417.051 where: short stacking energy: -183.485 Base-Backbone interact. energy: 1.775 local terms energy: -205.541554 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -758.877622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.877622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.277622 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -188.073 Base-Backbone interact. energy: -0.860 local terms energy: -217.344139 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -704.210104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.210104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410104 (E_RNA) where: Base-Base interactions energy: -383.585 where: short stacking energy: -168.159 Base-Backbone interact. energy: 1.321 local terms energy: -203.146312 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -715.236981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.236981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436981 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.909 local terms energy: -195.884663 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -995.093317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.093317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.693317 (E_RNA) where: Base-Base interactions energy: -587.770 where: short stacking energy: -258.597 Base-Backbone interact. energy: -1.001 local terms energy: -283.922445 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -74.122 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -978.790883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.790883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.990883 (E_RNA) where: Base-Base interactions energy: -610.098 where: short stacking energy: -264.668 Base-Backbone interact. energy: 0.718 local terms energy: -250.610569 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -969.523321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.523321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.723321 (E_RNA) where: Base-Base interactions energy: -575.162 where: short stacking energy: -245.818 Base-Backbone interact. energy: -1.359 local terms energy: -274.202801 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -78.076 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -896.195484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.195484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.995484 (E_RNA) where: Base-Base interactions energy: -532.358 where: short stacking energy: -246.760 Base-Backbone interact. energy: -0.996 local terms energy: -256.641710 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -845.992800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.992800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.392800 (E_RNA) where: Base-Base interactions energy: -477.298 where: short stacking energy: -225.929 Base-Backbone interact. energy: -1.630 local terms energy: -246.464363 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -780.817973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.817973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.217973 (E_RNA) where: Base-Base interactions energy: -447.047 where: short stacking energy: -215.794 Base-Backbone interact. energy: -0.576 local terms energy: -212.594516 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -731.772053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.772053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.172053 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -187.871 Base-Backbone interact. energy: 1.196 local terms energy: -207.994254 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -719.875539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.875539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.075539 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.443 local terms energy: -204.704640 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -751.729992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.729992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.529992 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -194.802 Base-Backbone interact. energy: -1.579 local terms energy: -210.561843 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -687.142464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.142464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542464 (E_RNA) where: Base-Base interactions energy: -386.062 where: short stacking energy: -167.288 Base-Backbone interact. energy: 0.448 local terms energy: -180.928389 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1006.200060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.200060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.800060 (E_RNA) where: Base-Base interactions energy: -628.167 where: short stacking energy: -263.878 Base-Backbone interact. energy: 1.824 local terms energy: -257.457341 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -67.192 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -978.218591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.218591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.818591 (E_RNA) where: Base-Base interactions energy: -589.721 where: short stacking energy: -257.505 Base-Backbone interact. energy: -1.082 local terms energy: -265.016219 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -78.795 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -970.354408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.354408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.754408 (E_RNA) where: Base-Base interactions energy: -598.144 where: short stacking energy: -254.790 Base-Backbone interact. energy: -3.043 local terms energy: -248.566772 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -62.311 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -895.684764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.684764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.484764 (E_RNA) where: Base-Base interactions energy: -542.608 where: short stacking energy: -240.349 Base-Backbone interact. energy: -0.080 local terms energy: -246.796655 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -74.848 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -875.498920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.498920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.098920 (E_RNA) where: Base-Base interactions energy: -502.881 where: short stacking energy: -236.611 Base-Backbone interact. energy: -1.796 local terms energy: -248.421692 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -67.555 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -790.398530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.398530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.998530 (E_RNA) where: Base-Base interactions energy: -452.681 where: short stacking energy: -212.482 Base-Backbone interact. energy: 1.094 local terms energy: -216.412079 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -755.779886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.779886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.979886 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -178.644 Base-Backbone interact. energy: 8.105 local terms energy: -228.608821 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -735.838827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.838827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.238827 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -198.820 Base-Backbone interact. energy: -0.323 local terms energy: -195.564445 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -700.187847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.187847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.387847 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -177.424 Base-Backbone interact. energy: -0.797 local terms energy: -192.601664 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -674.444708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.444708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.844708 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.816 local terms energy: -188.675744 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -993.620543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.620543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.020543 (E_RNA) where: Base-Base interactions energy: -598.595 where: short stacking energy: -258.051 Base-Backbone interact. energy: -1.129 local terms energy: -273.296695 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -76.518 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -973.978297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.978297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.578297 (E_RNA) where: Base-Base interactions energy: -590.016 where: short stacking energy: -260.341 Base-Backbone interact. energy: -2.590 local terms energy: -258.972668 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -73.868 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -962.940291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.940291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.140291 (E_RNA) where: Base-Base interactions energy: -583.637 where: short stacking energy: -253.587 Base-Backbone interact. energy: -1.357 local terms energy: -259.145950 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -902.097991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.097991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.097991 (E_RNA) where: Base-Base interactions energy: -535.214 where: short stacking energy: -226.069 Base-Backbone interact. energy: -1.192 local terms energy: -257.692301 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -65.037 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -848.482238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.482238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.682238 (E_RNA) where: Base-Base interactions energy: -494.200 where: short stacking energy: -219.980 Base-Backbone interact. energy: -1.803 local terms energy: -233.679817 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -829.813031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.813031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.213031 (E_RNA) where: Base-Base interactions energy: -482.301 where: short stacking energy: -231.015 Base-Backbone interact. energy: -0.756 local terms energy: -226.155421 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -737.787502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.787502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.387502 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -183.449 Base-Backbone interact. energy: 2.244 local terms energy: -213.728455 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -755.692547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.692547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.492547 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -194.122 Base-Backbone interact. energy: -1.012 local terms energy: -219.376690 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -669.606205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.606205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.606205 (E_RNA) where: Base-Base interactions energy: -355.766 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.812 local terms energy: -196.028158 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -671.248449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.248449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448449 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -165.247 Base-Backbone interact. energy: 1.939 local terms energy: -174.316493 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -981.548475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.548475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.148475 (E_RNA) where: Base-Base interactions energy: -584.648 where: short stacking energy: -252.727 Base-Backbone interact. energy: -1.334 local terms energy: -273.165967 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -69.872 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -978.594088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.594088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.994088 (E_RNA) where: Base-Base interactions energy: -589.511 where: short stacking energy: -251.004 Base-Backbone interact. energy: -2.966 local terms energy: -265.516365 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -73.008 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -960.469339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.469339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.869339 (E_RNA) where: Base-Base interactions energy: -598.389 where: short stacking energy: -253.472 Base-Backbone interact. energy: -0.354 local terms energy: -241.126228 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -880.758858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.758858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.958858 (E_RNA) where: Base-Base interactions energy: -510.205 where: short stacking energy: -229.657 Base-Backbone interact. energy: -0.128 local terms energy: -251.625191 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -882.396606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.396606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.796606 (E_RNA) where: Base-Base interactions energy: -528.345 where: short stacking energy: -236.517 Base-Backbone interact. energy: -1.327 local terms energy: -241.125244 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -66.251 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -796.819694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.819694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.219694 (E_RNA) where: Base-Base interactions energy: -444.107 where: short stacking energy: -203.320 Base-Backbone interact. energy: 0.026 local terms energy: -232.138285 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -759.866659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.866659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.866659 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -183.318 Base-Backbone interact. energy: 1.910 local terms energy: -208.815356 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -718.841479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.841479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.241479 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -178.978 Base-Backbone interact. energy: -1.190 local terms energy: -198.826907 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -695.831182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.831182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.431182 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.455 local terms energy: -210.675257 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -675.692335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.692335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.692335 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -163.562 Base-Backbone interact. energy: 0.447 local terms energy: -178.141198 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1003.281245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.281245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.681245 (E_RNA) where: Base-Base interactions energy: -600.242 where: short stacking energy: -257.641 Base-Backbone interact. energy: -0.215 local terms energy: -282.224245 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -65.020 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -985.303616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.303616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.703616 (E_RNA) where: Base-Base interactions energy: -586.686 where: short stacking energy: -264.034 Base-Backbone interact. energy: -1.835 local terms energy: -276.182569 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -975.712867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.712867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.912867 (E_RNA) where: Base-Base interactions energy: -597.537 where: short stacking energy: -249.484 Base-Backbone interact. energy: -1.997 local terms energy: -257.378716 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -868.625854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.625854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.825854 (E_RNA) where: Base-Base interactions energy: -509.051 where: short stacking energy: -212.433 Base-Backbone interact. energy: -0.921 local terms energy: -239.854353 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -800.494428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.494428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.894428 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -211.427 Base-Backbone interact. energy: -1.382 local terms energy: -234.816244 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -54.542 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -886.284531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.284531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.284531 (E_RNA) where: Base-Base interactions energy: -538.355 where: short stacking energy: -234.757 Base-Backbone interact. energy: -0.474 local terms energy: -239.454643 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -728.280046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.280046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880046 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -183.018 Base-Backbone interact. energy: -0.218 local terms energy: -211.395437 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -736.095606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.095606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.295606 (E_RNA) where: Base-Base interactions energy: -407.542 where: short stacking energy: -163.356 Base-Backbone interact. energy: -1.121 local terms energy: -208.632871 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -697.375757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.375757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.775757 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.661 local terms energy: -200.171308 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -666.959270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.959270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.759270 (E_RNA) where: Base-Base interactions energy: -360.056 where: short stacking energy: -142.090 Base-Backbone interact. energy: -1.602 local terms energy: -190.100682 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1001.441021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.441021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.641021 (E_RNA) where: Base-Base interactions energy: -601.442 where: short stacking energy: -260.344 Base-Backbone interact. energy: -1.622 local terms energy: -279.577149 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -961.101552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.101552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.701552 (E_RNA) where: Base-Base interactions energy: -580.804 where: short stacking energy: -270.702 Base-Backbone interact. energy: -0.300 local terms energy: -257.597323 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -964.884246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.884246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.484246 (E_RNA) where: Base-Base interactions energy: -585.164 where: short stacking energy: -245.746 Base-Backbone interact. energy: -0.810 local terms energy: -256.510174 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -866.701406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.701406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.301406 (E_RNA) where: Base-Base interactions energy: -502.264 where: short stacking energy: -241.531 Base-Backbone interact. energy: -1.778 local terms energy: -240.259955 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -826.164916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.164916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.564916 (E_RNA) where: Base-Base interactions energy: -470.791 where: short stacking energy: -227.926 Base-Backbone interact. energy: 1.171 local terms energy: -235.945182 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -55.256 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -871.838487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.838487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.038487 (E_RNA) where: Base-Base interactions energy: -524.062 where: short stacking energy: -238.815 Base-Backbone interact. energy: 0.008 local terms energy: -237.984001 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -741.912109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.912109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.312109 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -193.790 Base-Backbone interact. energy: -0.545 local terms energy: -203.660485 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -728.520483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.520483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.720483 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -171.801 Base-Backbone interact. energy: -1.551 local terms energy: -207.594803 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -712.800350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.800350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.800350 (E_RNA) where: Base-Base interactions energy: -396.947 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.421 local terms energy: -198.432490 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -665.716834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.716834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116834 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -153.381 Base-Backbone interact. energy: 6.602 local terms energy: -183.498754 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1002.600334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.600334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.200334 (E_RNA) where: Base-Base interactions energy: -611.137 where: short stacking energy: -266.790 Base-Backbone interact. energy: -1.843 local terms energy: -267.220328 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -78.784 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -960.096230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.096230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.296230 (E_RNA) where: Base-Base interactions energy: -580.108 where: short stacking energy: -255.354 Base-Backbone interact. energy: 0.027 local terms energy: -261.215401 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -956.615789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.615789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.015789 (E_RNA) where: Base-Base interactions energy: -587.323 where: short stacking energy: -249.300 Base-Backbone interact. energy: -1.867 local terms energy: -246.826323 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -908.064899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.064899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.464899 (E_RNA) where: Base-Base interactions energy: -529.224 where: short stacking energy: -245.351 Base-Backbone interact. energy: -0.874 local terms energy: -257.365942 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -795.723418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.723418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.323418 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -198.642 Base-Backbone interact. energy: -1.059 local terms energy: -233.163311 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -806.161744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.161744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.961744 (E_RNA) where: Base-Base interactions energy: -474.262 where: short stacking energy: -208.126 Base-Backbone interact. energy: 0.217 local terms energy: -225.917331 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -749.978236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.978236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.378236 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -186.908 Base-Backbone interact. energy: -0.732 local terms energy: -226.460975 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -57.812 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -750.829824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.829824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.429824 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -182.795 Base-Backbone interact. energy: 0.693 local terms energy: -199.417908 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -693.296068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.296068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696068 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -186.094 Base-Backbone interact. energy: -0.861 local terms energy: -185.125712 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -668.573246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.573246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173246 (E_RNA) where: Base-Base interactions energy: -359.013 where: short stacking energy: -155.287 Base-Backbone interact. energy: 0.405 local terms energy: -196.566097 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -993.876925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.876925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.276925 (E_RNA) where: Base-Base interactions energy: -596.016 where: short stacking energy: -250.072 Base-Backbone interact. energy: -2.950 local terms energy: -274.310842 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -68.892 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -974.235422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.235422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.835422 (E_RNA) where: Base-Base interactions energy: -587.639 where: short stacking energy: -263.872 Base-Backbone interact. energy: -1.774 local terms energy: -262.422374 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -65.439 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -946.680815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.680815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.280815 (E_RNA) where: Base-Base interactions energy: -567.373 where: short stacking energy: -248.789 Base-Backbone interact. energy: -1.555 local terms energy: -255.352426 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -909.665733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.665733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.065733 (E_RNA) where: Base-Base interactions energy: -524.619 where: short stacking energy: -229.482 Base-Backbone interact. energy: -1.228 local terms energy: -263.219326 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -801.690497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.690497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.890497 (E_RNA) where: Base-Base interactions energy: -462.758 where: short stacking energy: -209.928 Base-Backbone interact. energy: -0.473 local terms energy: -219.660177 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -821.405415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.405415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.605415 (E_RNA) where: Base-Base interactions energy: -476.692 where: short stacking energy: -222.889 Base-Backbone interact. energy: -0.251 local terms energy: -234.662329 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -61.185 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -750.472288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.472288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.672288 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -185.412 Base-Backbone interact. energy: 0.145 local terms energy: -225.824648 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -713.408441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.408441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008441 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.889 local terms energy: -182.903863 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -739.511318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.511318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.911318 (E_RNA) where: Base-Base interactions energy: -412.377 where: short stacking energy: -183.065 Base-Backbone interact. energy: 2.186 local terms energy: -208.719948 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -682.098349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.098349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698349 (E_RNA) where: Base-Base interactions energy: -368.382 where: short stacking energy: -166.405 Base-Backbone interact. energy: 2.857 local terms energy: -203.172749 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -989.710951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.710951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.310951 (E_RNA) where: Base-Base interactions energy: -579.984 where: short stacking energy: -256.427 Base-Backbone interact. energy: -0.645 local terms energy: -286.681593 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -51.161 tors. eta vs tors. theta energy: -74.453 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -966.286709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.286709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.886709 (E_RNA) where: Base-Base interactions energy: -579.572 where: short stacking energy: -250.364 Base-Backbone interact. energy: -0.494 local terms energy: -263.820384 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -915.818518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.818518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.018518 (E_RNA) where: Base-Base interactions energy: -537.614 where: short stacking energy: -262.166 Base-Backbone interact. energy: -1.527 local terms energy: -257.876996 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -921.910812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.910812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.510812 (E_RNA) where: Base-Base interactions energy: -553.563 where: short stacking energy: -251.191 Base-Backbone interact. energy: -0.696 local terms energy: -245.251821 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -810.849037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.849037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.249037 (E_RNA) where: Base-Base interactions energy: -457.718 where: short stacking energy: -225.793 Base-Backbone interact. energy: -0.039 local terms energy: -232.491520 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -59.691 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -809.113717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.113717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.313717 (E_RNA) where: Base-Base interactions energy: -471.996 where: short stacking energy: -224.272 Base-Backbone interact. energy: 1.800 local terms energy: -229.118508 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -726.887803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.887803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.287803 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -181.070 Base-Backbone interact. energy: 4.103 local terms energy: -198.300047 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -733.131972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.131972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.731972 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -176.309 Base-Backbone interact. energy: -0.676 local terms energy: -207.804539 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -692.810242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.810242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210242 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.775 local terms energy: -193.316808 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -697.092289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.092289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692289 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -159.018 Base-Backbone interact. energy: -1.033 local terms energy: -189.980877 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1011.920946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.920946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.320946 (E_RNA) where: Base-Base interactions energy: -596.889 where: short stacking energy: -273.914 Base-Backbone interact. energy: -1.225 local terms energy: -293.206659 where: bonds (distance) C4'-P energy: -54.258 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -957.956879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.956879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.156879 (E_RNA) where: Base-Base interactions energy: -580.806 where: short stacking energy: -241.151 Base-Backbone interact. energy: -2.871 local terms energy: -255.479521 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -944.643867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.643867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.043867 (E_RNA) where: Base-Base interactions energy: -556.876 where: short stacking energy: -258.729 Base-Backbone interact. energy: -0.538 local terms energy: -266.630374 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -916.954285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.954285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.154285 (E_RNA) where: Base-Base interactions energy: -545.102 where: short stacking energy: -248.506 Base-Backbone interact. energy: -0.340 local terms energy: -252.712592 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -777.837242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.837242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.437242 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -205.079 Base-Backbone interact. energy: -0.417 local terms energy: -225.954531 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -799.767758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.767758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.767758 (E_RNA) where: Base-Base interactions energy: -462.807 where: short stacking energy: -207.097 Base-Backbone interact. energy: -1.885 local terms energy: -227.076034 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -738.848882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.848882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.448882 (E_RNA) where: Base-Base interactions energy: -417.929 where: short stacking energy: -193.396 Base-Backbone interact. energy: -0.668 local terms energy: -197.851982 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -751.571269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.571269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.171269 (E_RNA) where: Base-Base interactions energy: -415.177 where: short stacking energy: -195.397 Base-Backbone interact. energy: -0.137 local terms energy: -213.857806 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -670.115651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.115651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715651 (E_RNA) where: Base-Base interactions energy: -366.886 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.627 local terms energy: -180.202758 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -689.019780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.019780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.419780 (E_RNA) where: Base-Base interactions energy: -389.278 where: short stacking energy: -162.379 Base-Backbone interact. energy: -1.236 local terms energy: -177.906005 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -978.751700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.751700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.951700 (E_RNA) where: Base-Base interactions energy: -609.823 where: short stacking energy: -256.738 Base-Backbone interact. energy: -1.317 local terms energy: -248.811757 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -976.955118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.955118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.555118 (E_RNA) where: Base-Base interactions energy: -578.908 where: short stacking energy: -255.829 Base-Backbone interact. energy: -0.573 local terms energy: -275.074228 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -73.671 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -951.810321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.810321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.210321 (E_RNA) where: Base-Base interactions energy: -554.270 where: short stacking energy: -264.392 Base-Backbone interact. energy: -1.101 local terms energy: -275.839371 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -73.951 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -929.323815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.323815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.723815 (E_RNA) where: Base-Base interactions energy: -553.611 where: short stacking energy: -230.580 Base-Backbone interact. energy: 3.197 local terms energy: -258.309817 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -837.143366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.143366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.543366 (E_RNA) where: Base-Base interactions energy: -495.452 where: short stacking energy: -228.007 Base-Backbone interact. energy: -0.212 local terms energy: -229.879534 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -60.667 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -744.566890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.566890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.966890 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -193.302 Base-Backbone interact. energy: -1.407 local terms energy: -205.231032 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -766.657278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.657278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.257278 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -191.819 Base-Backbone interact. energy: -0.448 local terms energy: -214.562340 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -770.771995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.771995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.371995 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -197.387 Base-Backbone interact. energy: -1.340 local terms energy: -209.790675 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -699.424528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.424528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024528 (E_RNA) where: Base-Base interactions energy: -385.596 where: short stacking energy: -171.205 Base-Backbone interact. energy: -1.422 local terms energy: -190.006618 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -675.840982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.840982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.240982 (E_RNA) where: Base-Base interactions energy: -364.276 where: short stacking energy: -155.332 Base-Backbone interact. energy: -1.576 local terms energy: -189.388883 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -970.229698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.229698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.629698 (E_RNA) where: Base-Base interactions energy: -601.128 where: short stacking energy: -258.918 Base-Backbone interact. energy: -1.065 local terms energy: -247.437013 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -969.794577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.794577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.394577 (E_RNA) where: Base-Base interactions energy: -574.061 where: short stacking energy: -254.233 Base-Backbone interact. energy: -0.776 local terms energy: -272.558125 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -71.565 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -943.402652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.402652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.002652 (E_RNA) where: Base-Base interactions energy: -562.676 where: short stacking energy: -266.415 Base-Backbone interact. energy: 3.804 local terms energy: -262.131104 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -70.098 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -932.156875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.156875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.756875 (E_RNA) where: Base-Base interactions energy: -565.690 where: short stacking energy: -234.508 Base-Backbone interact. energy: 1.685 local terms energy: -245.752801 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -69.282 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -842.844534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.844534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.444534 (E_RNA) where: Base-Base interactions energy: -498.932 where: short stacking energy: -235.942 Base-Backbone interact. energy: 2.528 local terms energy: -242.040696 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -767.855554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.855554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.455554 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -206.823 Base-Backbone interact. energy: -0.059 local terms energy: -219.402258 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -757.565910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.565910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.765910 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -189.402 Base-Backbone interact. energy: -0.950 local terms energy: -205.126112 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -710.278538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.278538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.478538 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -182.386 Base-Backbone interact. energy: 1.672 local terms energy: -202.371501 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -732.385499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.385499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.785499 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.781 local terms energy: -192.858882 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -661.517842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.517842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.917842 (E_RNA) where: Base-Base interactions energy: -347.348 where: short stacking energy: -158.233 Base-Backbone interact. energy: -1.060 local terms energy: -192.510324 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -979.589726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.589726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.189726 (E_RNA) where: Base-Base interactions energy: -599.186 where: short stacking energy: -252.476 Base-Backbone interact. energy: -0.500 local terms energy: -257.503651 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -60.336 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -971.865152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.865152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.065152 (E_RNA) where: Base-Base interactions energy: -587.179 where: short stacking energy: -265.982 Base-Backbone interact. energy: -2.532 local terms energy: -263.354002 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -76.607 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -931.118879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.118879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.518879 (E_RNA) where: Base-Base interactions energy: -564.142 where: short stacking energy: -246.674 Base-Backbone interact. energy: -1.523 local terms energy: -244.854452 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -924.793693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.793693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.393693 (E_RNA) where: Base-Base interactions energy: -549.468 where: short stacking energy: -261.344 Base-Backbone interact. energy: -0.137 local terms energy: -252.788025 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -823.981574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.981574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.181574 (E_RNA) where: Base-Base interactions energy: -481.518 where: short stacking energy: -235.667 Base-Backbone interact. energy: -0.597 local terms energy: -232.066535 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -762.353747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.353747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.753747 (E_RNA) where: Base-Base interactions energy: -414.393 where: short stacking energy: -182.912 Base-Backbone interact. energy: -0.153 local terms energy: -227.208371 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -753.778222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.778222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.178222 (E_RNA) where: Base-Base interactions energy: -429.100 where: short stacking energy: -202.042 Base-Backbone interact. energy: 1.725 local terms energy: -205.803782 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -713.864935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264935 (E_RNA) where: Base-Base interactions energy: -393.203 where: short stacking energy: -167.568 Base-Backbone interact. energy: -2.327 local terms energy: -197.734956 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -726.971314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.971314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.171314 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -167.986 Base-Backbone interact. energy: -1.608 local terms energy: -208.134532 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -688.401737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.401737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.601737 (E_RNA) where: Base-Base interactions energy: -375.984 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.070 local terms energy: -193.547210 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -980.051855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.051855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.651855 (E_RNA) where: Base-Base interactions energy: -594.979 where: short stacking energy: -241.743 Base-Backbone interact. energy: -1.826 local terms energy: -260.846869 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -47.465 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -963.914135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.914135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.314135 (E_RNA) where: Base-Base interactions energy: -575.391 where: short stacking energy: -253.109 Base-Backbone interact. energy: 5.073 local terms energy: -272.996550 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -947.539255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.539255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.139255 (E_RNA) where: Base-Base interactions energy: -558.362 where: short stacking energy: -262.466 Base-Backbone interact. energy: -1.179 local terms energy: -265.598370 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -923.096823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.096823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.496823 (E_RNA) where: Base-Base interactions energy: -556.621 where: short stacking energy: -255.683 Base-Backbone interact. energy: -0.974 local terms energy: -244.902016 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -816.554799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.554799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.554799 (E_RNA) where: Base-Base interactions energy: -483.420 where: short stacking energy: -217.997 Base-Backbone interact. energy: -0.580 local terms energy: -224.554879 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -769.488919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.488919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.888919 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -200.831 Base-Backbone interact. energy: -0.670 local terms energy: -216.144710 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -759.955500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.955500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.555500 (E_RNA) where: Base-Base interactions energy: -445.851 where: short stacking energy: -204.988 Base-Backbone interact. energy: -1.644 local terms energy: -190.060159 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -742.713134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.713134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.113134 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -193.409 Base-Backbone interact. energy: 0.161 local terms energy: -199.605090 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -700.220252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.220252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620252 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.280 local terms energy: -193.373257 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -661.607440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.607440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.207440 (E_RNA) where: Base-Base interactions energy: -362.179 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.799 local terms energy: -185.229468 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -970.728565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.728565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.328565 (E_RNA) where: Base-Base interactions energy: -582.139 where: short stacking energy: -262.873 Base-Backbone interact. energy: -0.490 local terms energy: -265.699643 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -73.224 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -967.499290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.499290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.899290 (E_RNA) where: Base-Base interactions energy: -596.251 where: short stacking energy: -253.086 Base-Backbone interact. energy: -2.227 local terms energy: -248.421809 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -921.424010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.424010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.824010 (E_RNA) where: Base-Base interactions energy: -548.328 where: short stacking energy: -251.558 Base-Backbone interact. energy: -0.556 local terms energy: -251.940320 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -944.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.371338 (E_RNA) where: Base-Base interactions energy: -564.041 where: short stacking energy: -242.144 Base-Backbone interact. energy: -2.535 local terms energy: -258.795262 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -833.184442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.184442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.584442 (E_RNA) where: Base-Base interactions energy: -468.882 where: short stacking energy: -216.078 Base-Backbone interact. energy: -2.262 local terms energy: -241.440615 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -789.506964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.506964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.706964 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -205.540 Base-Backbone interact. energy: -0.321 local terms energy: -240.670569 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -751.235647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.235647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.835647 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -195.228 Base-Backbone interact. energy: -0.829 local terms energy: -208.052812 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -696.913243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.913243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713243 (E_RNA) where: Base-Base interactions energy: -371.804 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.779 local terms energy: -209.130772 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -685.030103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.030103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.030103 (E_RNA) where: Base-Base interactions energy: -362.718 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.540 local terms energy: -204.772116 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -662.732621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.732621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932621 (E_RNA) where: Base-Base interactions energy: -355.568 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.388 local terms energy: -196.976494 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -979.801222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.801222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.201222 (E_RNA) where: Base-Base interactions energy: -592.717 where: short stacking energy: -273.259 Base-Backbone interact. energy: -1.150 local terms energy: -265.333843 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -967.291286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.291286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.691286 (E_RNA) where: Base-Base interactions energy: -593.704 where: short stacking energy: -255.174 Base-Backbone interact. energy: -3.309 local terms energy: -249.677968 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -927.747391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.747391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.147391 (E_RNA) where: Base-Base interactions energy: -544.632 where: short stacking energy: -252.848 Base-Backbone interact. energy: 0.277 local terms energy: -262.792101 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -960.623766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.623766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.223766 (E_RNA) where: Base-Base interactions energy: -575.026 where: short stacking energy: -260.449 Base-Backbone interact. energy: -1.294 local terms energy: -261.903950 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -72.476 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -862.477614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.477614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.877614 (E_RNA) where: Base-Base interactions energy: -493.016 where: short stacking energy: -226.741 Base-Backbone interact. energy: 1.020 local terms energy: -249.881661 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -61.102 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -809.403467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.403467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.803467 (E_RNA) where: Base-Base interactions energy: -456.273 where: short stacking energy: -219.909 Base-Backbone interact. energy: -0.497 local terms energy: -232.033319 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -741.535243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.535243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.335243 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -182.493 Base-Backbone interact. energy: -0.801 local terms energy: -210.866393 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -733.058052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.058052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.258052 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -191.089 Base-Backbone interact. energy: 0.608 local terms energy: -214.681254 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -726.719152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.719152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.919152 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -186.572 Base-Backbone interact. energy: -0.953 local terms energy: -204.462578 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -666.102181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.102181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.302181 (E_RNA) where: Base-Base interactions energy: -367.818 where: short stacking energy: -164.337 Base-Backbone interact. energy: -3.035 local terms energy: -185.449083 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -994.441409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.441409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.041409 (E_RNA) where: Base-Base interactions energy: -598.828 where: short stacking energy: -264.797 Base-Backbone interact. energy: -1.789 local terms energy: -271.424383 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -981.758368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.758368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.158368 (E_RNA) where: Base-Base interactions energy: -592.156 where: short stacking energy: -249.932 Base-Backbone interact. energy: -3.839 local terms energy: -265.163309 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -958.782881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.782881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.182881 (E_RNA) where: Base-Base interactions energy: -589.159 where: short stacking energy: -247.175 Base-Backbone interact. energy: -1.280 local terms energy: -247.744169 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -894.484504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.484504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.084504 (E_RNA) where: Base-Base interactions energy: -534.342 where: short stacking energy: -253.004 Base-Backbone interact. energy: -0.268 local terms energy: -237.474217 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -845.643942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.643942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.043942 (E_RNA) where: Base-Base interactions energy: -489.638 where: short stacking energy: -249.723 Base-Backbone interact. energy: 1.692 local terms energy: -237.098028 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -810.097005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.097005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.497005 (E_RNA) where: Base-Base interactions energy: -477.051 where: short stacking energy: -221.180 Base-Backbone interact. energy: 0.032 local terms energy: -212.477783 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -746.732538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.732538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.132538 (E_RNA) where: Base-Base interactions energy: -403.459 where: short stacking energy: -178.964 Base-Backbone interact. energy: 2.786 local terms energy: -225.459907 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -720.262185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.262185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862185 (E_RNA) where: Base-Base interactions energy: -395.477 where: short stacking energy: -186.611 Base-Backbone interact. energy: -0.658 local terms energy: -201.727318 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -690.512656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.512656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112656 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -182.568 Base-Backbone interact. energy: -0.749 local terms energy: -178.751350 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -667.034225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.034225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834225 (E_RNA) where: Base-Base interactions energy: -373.198 where: short stacking energy: -153.073 Base-Backbone interact. energy: -1.533 local terms energy: -177.102771 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -999.955673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.955673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.555673 (E_RNA) where: Base-Base interactions energy: -599.016 where: short stacking energy: -275.675 Base-Backbone interact. energy: -1.198 local terms energy: -277.341723 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -79.388 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -959.637785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.637785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.237785 (E_RNA) where: Base-Base interactions energy: -580.740 where: short stacking energy: -241.969 Base-Backbone interact. energy: -0.051 local terms energy: -256.446695 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -66.881 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -979.658663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.658663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.058663 (E_RNA) where: Base-Base interactions energy: -586.525 where: short stacking energy: -247.269 Base-Backbone interact. energy: -0.223 local terms energy: -272.311174 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -67.858 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -898.163146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.163146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.563146 (E_RNA) where: Base-Base interactions energy: -543.547 where: short stacking energy: -240.891 Base-Backbone interact. energy: -0.287 local terms energy: -233.728672 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -798.764209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.764209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.964209 (E_RNA) where: Base-Base interactions energy: -451.716 where: short stacking energy: -183.256 Base-Backbone interact. energy: -0.337 local terms energy: -227.911663 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -808.111401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.111401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.511401 (E_RNA) where: Base-Base interactions energy: -461.430 where: short stacking energy: -231.053 Base-Backbone interact. energy: -0.692 local terms energy: -225.388511 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -742.139911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.139911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.339911 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -200.415 Base-Backbone interact. energy: -2.312 local terms energy: -211.220155 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -719.062406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.062406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.462406 (E_RNA) where: Base-Base interactions energy: -402.026 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.643 local terms energy: -195.792758 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -710.004294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.004294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604294 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -174.146 Base-Backbone interact. energy: 0.336 local terms energy: -201.245938 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -675.635665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.635665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.035665 (E_RNA) where: Base-Base interactions energy: -368.032 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.114 local terms energy: -186.889225 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1002.784313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.784313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.184313 (E_RNA) where: Base-Base interactions energy: -600.991 where: short stacking energy: -288.474 Base-Backbone interact. energy: -0.360 local terms energy: -280.833151 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -74.469 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -975.654041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.654041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.054041 (E_RNA) where: Base-Base interactions energy: -592.110 where: short stacking energy: -256.816 Base-Backbone interact. energy: -0.705 local terms energy: -262.239100 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -70.786 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -962.703494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.703494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.103494 (E_RNA) where: Base-Base interactions energy: -596.792 where: short stacking energy: -242.490 Base-Backbone interact. energy: -1.025 local terms energy: -244.286549 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -925.958297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.958297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.358297 (E_RNA) where: Base-Base interactions energy: -534.055 where: short stacking energy: -247.378 Base-Backbone interact. energy: -2.490 local terms energy: -268.812748 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -815.458304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.458304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.058304 (E_RNA) where: Base-Base interactions energy: -459.758 where: short stacking energy: -210.751 Base-Backbone interact. energy: -0.509 local terms energy: -232.791785 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -786.923361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.923361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.123361 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -218.680 Base-Backbone interact. energy: -0.418 local terms energy: -228.721583 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -755.294990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.294990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.894990 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -195.338 Base-Backbone interact. energy: -1.160 local terms energy: -211.816997 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -744.349183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.349183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.949183 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -178.304 Base-Backbone interact. energy: 0.937 local terms energy: -220.794989 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -724.232696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.232696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.832696 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -181.211 Base-Backbone interact. energy: -0.228 local terms energy: -197.763764 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -692.403642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.403642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803642 (E_RNA) where: Base-Base interactions energy: -368.559 where: short stacking energy: -140.938 Base-Backbone interact. energy: -0.843 local terms energy: -202.401511 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -995.734285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.734285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.134285 (E_RNA) where: Base-Base interactions energy: -596.242 where: short stacking energy: -280.383 Base-Backbone interact. energy: 0.051 local terms energy: -278.942845 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -963.173912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.173912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.773912 (E_RNA) where: Base-Base interactions energy: -585.901 where: short stacking energy: -247.231 Base-Backbone interact. energy: 0.011 local terms energy: -254.883562 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -75.120 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -972.260210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.260210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.860210 (E_RNA) where: Base-Base interactions energy: -577.438 where: short stacking energy: -255.682 Base-Backbone interact. energy: -2.664 local terms energy: -269.758017 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -920.008470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.008470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.208470 (E_RNA) where: Base-Base interactions energy: -530.202 where: short stacking energy: -247.999 Base-Backbone interact. energy: -0.134 local terms energy: -270.871997 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -69.343 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -794.462352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.462352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.062352 (E_RNA) where: Base-Base interactions energy: -452.323 where: short stacking energy: -220.473 Base-Backbone interact. energy: -0.428 local terms energy: -219.311063 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -790.192518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.192518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.192518 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -206.463 Base-Backbone interact. energy: -0.236 local terms energy: -232.461204 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -773.693298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.693298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.093298 (E_RNA) where: Base-Base interactions energy: -426.143 where: short stacking energy: -184.223 Base-Backbone interact. energy: -0.220 local terms energy: -226.730163 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -749.246517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.246517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.246517 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -185.096 Base-Backbone interact. energy: 1.403 local terms energy: -226.711015 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -690.767135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.767135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767135 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -176.579 Base-Backbone interact. energy: -0.671 local terms energy: -178.925425 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -704.046470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.046470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646470 (E_RNA) where: Base-Base interactions energy: -368.231 where: short stacking energy: -162.577 Base-Backbone interact. energy: 4.670 local terms energy: -218.085575 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -999.187527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.187527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.787527 (E_RNA) where: Base-Base interactions energy: -592.781 where: short stacking energy: -271.514 Base-Backbone interact. energy: -1.220 local terms energy: -282.785755 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -77.376 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -968.715043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.715043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.115043 (E_RNA) where: Base-Base interactions energy: -590.900 where: short stacking energy: -252.204 Base-Backbone interact. energy: -2.046 local terms energy: -255.169204 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -935.620362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.620362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.220362 (E_RNA) where: Base-Base interactions energy: -556.357 where: short stacking energy: -252.430 Base-Backbone interact. energy: -0.660 local terms energy: -256.203559 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -940.272371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.272371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.472371 (E_RNA) where: Base-Base interactions energy: -581.697 where: short stacking energy: -251.636 Base-Backbone interact. energy: 1.733 local terms energy: -241.508345 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -55.920 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -809.440834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.440834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.640834 (E_RNA) where: Base-Base interactions energy: -463.088 where: short stacking energy: -215.583 Base-Backbone interact. energy: 0.453 local terms energy: -228.006144 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -804.582718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.582718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.982718 (E_RNA) where: Base-Base interactions energy: -469.274 where: short stacking energy: -199.981 Base-Backbone interact. energy: -0.549 local terms energy: -214.159751 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -769.982064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.982064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.582064 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -192.581 Base-Backbone interact. energy: 2.116 local terms energy: -226.033958 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -772.180605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.180605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.380605 (E_RNA) where: Base-Base interactions energy: -431.121 where: short stacking energy: -195.660 Base-Backbone interact. energy: -0.649 local terms energy: -221.610624 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -731.996810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.996810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.196810 (E_RNA) where: Base-Base interactions energy: -427.773 where: short stacking energy: -194.271 Base-Backbone interact. energy: 0.375 local terms energy: -185.799282 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -704.627236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.627236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627236 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -191.568 Base-Backbone interact. energy: -0.148 local terms energy: -184.726433 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -998.437047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.437047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.837047 (E_RNA) where: Base-Base interactions energy: -590.416 where: short stacking energy: -269.489 Base-Backbone interact. energy: 0.078 local terms energy: -287.498876 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -82.547 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -963.606901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.606901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.206901 (E_RNA) where: Base-Base interactions energy: -574.769 where: short stacking energy: -243.210 Base-Backbone interact. energy: 0.838 local terms energy: -267.275931 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -68.025 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -915.030816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.030816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.630816 (E_RNA) where: Base-Base interactions energy: -544.975 where: short stacking energy: -251.078 Base-Backbone interact. energy: -1.658 local terms energy: -245.997276 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -68.291 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -934.217318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.217318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.417318 (E_RNA) where: Base-Base interactions energy: -572.254 where: short stacking energy: -253.671 Base-Backbone interact. energy: -1.609 local terms energy: -241.554264 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -819.211171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.211171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.411171 (E_RNA) where: Base-Base interactions energy: -467.478 where: short stacking energy: -203.256 Base-Backbone interact. energy: 0.303 local terms energy: -233.236285 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -772.527722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.527722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.127722 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -176.905 Base-Backbone interact. energy: -0.647 local terms energy: -217.516599 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -739.549021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.549021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.749021 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -177.674 Base-Backbone interact. energy: -0.927 local terms energy: -224.450878 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -723.887576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.887576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.087576 (E_RNA) where: Base-Base interactions energy: -400.636 where: short stacking energy: -176.235 Base-Backbone interact. energy: 0.576 local terms energy: -205.027612 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -718.683929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.683929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283929 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.856 local terms energy: -186.126104 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -674.356257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.356257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.556257 (E_RNA) where: Base-Base interactions energy: -368.724 where: short stacking energy: -155.982 Base-Backbone interact. energy: 0.575 local terms energy: -187.407370 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1000.124376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.124376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.724376 (E_RNA) where: Base-Base interactions energy: -606.480 where: short stacking energy: -273.974 Base-Backbone interact. energy: -0.339 local terms energy: -270.905641 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -76.446 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -970.619679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.619679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.019679 (E_RNA) where: Base-Base interactions energy: -583.360 where: short stacking energy: -251.942 Base-Backbone interact. energy: -2.367 local terms energy: -264.292114 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -965.543146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.543146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.143146 (E_RNA) where: Base-Base interactions energy: -583.842 where: short stacking energy: -251.448 Base-Backbone interact. energy: -1.254 local terms energy: -258.046817 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -915.831763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.031763 (E_RNA) where: Base-Base interactions energy: -555.361 where: short stacking energy: -260.062 Base-Backbone interact. energy: 5.141 local terms energy: -246.812056 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -797.860579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.860579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.260579 (E_RNA) where: Base-Base interactions energy: -453.670 where: short stacking energy: -210.015 Base-Backbone interact. energy: -0.536 local terms energy: -223.054264 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -787.448093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.448093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.848093 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -219.838 Base-Backbone interact. energy: 2.221 local terms energy: -224.794486 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -757.705242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.705242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.305242 (E_RNA) where: Base-Base interactions energy: -409.604 where: short stacking energy: -198.453 Base-Backbone interact. energy: -0.374 local terms energy: -225.327264 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -739.271321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.271321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.271321 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -202.124 Base-Backbone interact. energy: 1.845 local terms energy: -195.857200 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -777.957236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.957236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.157236 (E_RNA) where: Base-Base interactions energy: -453.353 where: short stacking energy: -205.104 Base-Backbone interact. energy: 0.587 local terms energy: -206.391147 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -648.881326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.881326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.481326 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -154.856 Base-Backbone interact. energy: 0.064 local terms energy: -179.788526 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -978.854199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.854199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.454199 (E_RNA) where: Base-Base interactions energy: -589.155 where: short stacking energy: -263.053 Base-Backbone interact. energy: -1.122 local terms energy: -266.177147 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -962.116264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.116264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.716264 (E_RNA) where: Base-Base interactions energy: -591.371 where: short stacking energy: -254.072 Base-Backbone interact. energy: -1.254 local terms energy: -247.091312 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -947.976455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.976455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.576455 (E_RNA) where: Base-Base interactions energy: -588.019 where: short stacking energy: -256.616 Base-Backbone interact. energy: 2.028 local terms energy: -239.585545 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -924.965605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.965605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.365605 (E_RNA) where: Base-Base interactions energy: -549.919 where: short stacking energy: -255.415 Base-Backbone interact. energy: -1.101 local terms energy: -253.346268 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -70.472 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -821.005431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.005431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.605431 (E_RNA) where: Base-Base interactions energy: -450.949 where: short stacking energy: -198.499 Base-Backbone interact. energy: -2.040 local terms energy: -245.616051 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -55.721 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -772.097257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.097257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.097257 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -203.848 Base-Backbone interact. energy: -0.637 local terms energy: -218.177361 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -59.532 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -742.068393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.068393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.668393 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.386 local terms energy: -228.371938 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -729.305653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.305653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.105653 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -191.898 Base-Backbone interact. energy: -1.149 local terms energy: -201.356523 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -720.492357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.492357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692357 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -180.059 Base-Backbone interact. energy: 1.937 local terms energy: -208.665107 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -664.910871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.910871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310871 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -151.450 Base-Backbone interact. energy: -1.486 local terms energy: -185.861138 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1015.999148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.999148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.399148 (E_RNA) where: Base-Base interactions energy: -611.617 where: short stacking energy: -272.194 Base-Backbone interact. energy: -1.198 local terms energy: -282.584067 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -997.403837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.403837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.803837 (E_RNA) where: Base-Base interactions energy: -608.515 where: short stacking energy: -266.727 Base-Backbone interact. energy: -2.852 local terms energy: -265.436560 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -937.847878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.847878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.047878 (E_RNA) where: Base-Base interactions energy: -564.470 where: short stacking energy: -251.177 Base-Backbone interact. energy: -0.412 local terms energy: -254.165443 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -69.887 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -902.386141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.386141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.386141 (E_RNA) where: Base-Base interactions energy: -540.509 where: short stacking energy: -231.427 Base-Backbone interact. energy: 0.590 local terms energy: -245.467747 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -804.861593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.861593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.461593 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -228.098 Base-Backbone interact. energy: -0.551 local terms energy: -240.644991 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -815.050777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.050777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.650777 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -214.037 Base-Backbone interact. energy: -0.490 local terms energy: -254.972316 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -775.892423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.892423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.492423 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -205.241 Base-Backbone interact. energy: -0.609 local terms energy: -217.072941 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -732.439896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.439896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.839896 (E_RNA) where: Base-Base interactions energy: -405.163 where: short stacking energy: -183.245 Base-Backbone interact. energy: -1.515 local terms energy: -205.162064 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -716.206435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.206435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.806435 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -179.388 Base-Backbone interact. energy: -0.705 local terms energy: -207.093972 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -676.626496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.626496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026496 (E_RNA) where: Base-Base interactions energy: -389.890 where: short stacking energy: -170.220 Base-Backbone interact. energy: 0.574 local terms energy: -166.710515 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -998.953741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.953741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.353741 (E_RNA) where: Base-Base interactions energy: -586.964 where: short stacking energy: -280.764 Base-Backbone interact. energy: -0.976 local terms energy: -290.413914 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -82.084 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -963.561736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.561736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.161736 (E_RNA) where: Base-Base interactions energy: -567.741 where: short stacking energy: -254.062 Base-Backbone interact. energy: -0.486 local terms energy: -272.935217 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -951.373952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.373952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.773952 (E_RNA) where: Base-Base interactions energy: -584.036 where: short stacking energy: -254.246 Base-Backbone interact. energy: 0.163 local terms energy: -246.900568 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -892.459853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.459853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.459853 (E_RNA) where: Base-Base interactions energy: -538.756 where: short stacking energy: -234.172 Base-Backbone interact. energy: -1.339 local terms energy: -235.364984 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -814.931894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.931894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.331894 (E_RNA) where: Base-Base interactions energy: -446.100 where: short stacking energy: -226.321 Base-Backbone interact. energy: -0.460 local terms energy: -247.772088 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -784.472681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.472681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.072681 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -211.363 Base-Backbone interact. energy: 2.226 local terms energy: -239.021073 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -792.335494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.335494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.735494 (E_RNA) where: Base-Base interactions energy: -451.893 where: short stacking energy: -209.185 Base-Backbone interact. energy: 0.832 local terms energy: -220.675030 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -714.321888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.321888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921888 (E_RNA) where: Base-Base interactions energy: -391.655 where: short stacking energy: -168.575 Base-Backbone interact. energy: -2.241 local terms energy: -198.026415 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -706.785226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.785226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.985226 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.393 local terms energy: -194.920584 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -674.975856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.975856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.575856 (E_RNA) where: Base-Base interactions energy: -366.547 where: short stacking energy: -153.173 Base-Backbone interact. energy: -1.150 local terms energy: -184.878656 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -991.599791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.599791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.199791 (E_RNA) where: Base-Base interactions energy: -593.117 where: short stacking energy: -283.848 Base-Backbone interact. energy: -0.678 local terms energy: -275.404957 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -944.747084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.747084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.147084 (E_RNA) where: Base-Base interactions energy: -555.888 where: short stacking energy: -247.169 Base-Backbone interact. energy: -0.313 local terms energy: -267.945707 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -951.672237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.672237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.072237 (E_RNA) where: Base-Base interactions energy: -575.571 where: short stacking energy: -243.946 Base-Backbone interact. energy: -0.270 local terms energy: -255.230524 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -888.682724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.682724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.082724 (E_RNA) where: Base-Base interactions energy: -525.670 where: short stacking energy: -220.721 Base-Backbone interact. energy: -2.802 local terms energy: -239.610845 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -789.273551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.273551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.673551 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -195.210 Base-Backbone interact. energy: -0.719 local terms energy: -243.970494 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -757.472867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.472867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.072867 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -197.804 Base-Backbone interact. energy: -0.344 local terms energy: -218.641664 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -761.183924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.183924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.383924 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -202.077 Base-Backbone interact. energy: -0.459 local terms energy: -218.646768 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -756.153428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.153428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.353428 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -185.405 Base-Backbone interact. energy: -0.620 local terms energy: -196.939385 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -695.223928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.223928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823928 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.501 local terms energy: -178.828734 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -687.375545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.375545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.175545 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -187.606 Base-Backbone interact. energy: -1.002 local terms energy: -171.895036 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -986.918336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.918336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.518336 (E_RNA) where: Base-Base interactions energy: -582.787 where: short stacking energy: -277.209 Base-Backbone interact. energy: -0.338 local terms energy: -281.392654 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -79.637 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -976.826724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.826724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.426724 (E_RNA) where: Base-Base interactions energy: -587.362 where: short stacking energy: -239.812 Base-Backbone interact. energy: -1.052 local terms energy: -266.012413 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -954.828182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.828182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.428182 (E_RNA) where: Base-Base interactions energy: -572.043 where: short stacking energy: -247.752 Base-Backbone interact. energy: 0.131 local terms energy: -260.516238 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -898.223735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.223735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.623735 (E_RNA) where: Base-Base interactions energy: -527.478 where: short stacking energy: -235.800 Base-Backbone interact. energy: 1.154 local terms energy: -251.299437 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -774.410953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.410953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.410953 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -222.791 Base-Backbone interact. energy: -0.111 local terms energy: -216.982627 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -765.986268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.986268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.386268 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -197.644 Base-Backbone interact. energy: -0.287 local terms energy: -225.894799 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -777.218528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.218528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.618528 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -207.409 Base-Backbone interact. energy: -0.867 local terms energy: -209.178922 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -745.789372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.789372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.189372 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -194.390 Base-Backbone interact. energy: -0.589 local terms energy: -209.183706 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -693.043131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.043131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443131 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.995 local terms energy: -186.146007 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -692.366753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.366753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766753 (E_RNA) where: Base-Base interactions energy: -387.608 where: short stacking energy: -174.602 Base-Backbone interact. energy: -2.184 local terms energy: -181.974859 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -998.026476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.026476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.426476 (E_RNA) where: Base-Base interactions energy: -622.512 where: short stacking energy: -262.707 Base-Backbone interact. energy: 0.808 local terms energy: -255.722362 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -65.787 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -974.021770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.021770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.421770 (E_RNA) where: Base-Base interactions energy: -591.725 where: short stacking energy: -273.977 Base-Backbone interact. energy: 2.342 local terms energy: -264.039707 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -75.273 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -952.883813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.883813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.083813 (E_RNA) where: Base-Base interactions energy: -571.956 where: short stacking energy: -249.969 Base-Backbone interact. energy: -1.085 local terms energy: -261.042786 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -71.883 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -864.132449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.132449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.332449 (E_RNA) where: Base-Base interactions energy: -506.387 where: short stacking energy: -232.890 Base-Backbone interact. energy: -0.857 local terms energy: -238.087732 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -791.535087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.535087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.935087 (E_RNA) where: Base-Base interactions energy: -456.998 where: short stacking energy: -218.037 Base-Backbone interact. energy: -0.043 local terms energy: -213.894557 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -770.600312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.600312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.600312 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -206.871 Base-Backbone interact. energy: 0.567 local terms energy: -228.270886 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -756.223343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.223343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.223343 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -190.191 Base-Backbone interact. energy: 0.038 local terms energy: -221.570040 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -712.091971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.091971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491971 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -192.268 Base-Backbone interact. energy: 1.961 local terms energy: -190.546691 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -677.911975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.911975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511975 (E_RNA) where: Base-Base interactions energy: -369.250 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.052 local terms energy: -186.209354 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -667.451757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.451757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.851757 (E_RNA) where: Base-Base interactions energy: -362.756 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.753 local terms energy: -183.343017 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1006.716887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.716887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.916887 (E_RNA) where: Base-Base interactions energy: -618.149 where: short stacking energy: -271.734 Base-Backbone interact. energy: -1.114 local terms energy: -268.654257 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -978.148609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.148609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.748609 (E_RNA) where: Base-Base interactions energy: -577.871 where: short stacking energy: -262.160 Base-Backbone interact. energy: 1.130 local terms energy: -279.006755 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -968.003561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.003561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.603561 (E_RNA) where: Base-Base interactions energy: -574.733 where: short stacking energy: -253.718 Base-Backbone interact. energy: 6.525 local terms energy: -277.395650 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -74.411 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -865.722845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.722845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.922845 (E_RNA) where: Base-Base interactions energy: -492.148 where: short stacking energy: -227.881 Base-Backbone interact. energy: -0.713 local terms energy: -254.061386 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -790.136118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.136118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.736118 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -211.344 Base-Backbone interact. energy: -0.392 local terms energy: -237.476055 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -797.565554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.565554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.965554 (E_RNA) where: Base-Base interactions energy: -444.788 where: short stacking energy: -200.185 Base-Backbone interact. energy: -0.523 local terms energy: -231.653797 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -741.482028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.482028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.882028 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -186.549 Base-Backbone interact. energy: -0.180 local terms energy: -212.275408 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -753.730361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.730361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.530361 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -198.119 Base-Backbone interact. energy: -1.341 local terms energy: -214.303685 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -667.491791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.491791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.891791 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -146.667 Base-Backbone interact. energy: -1.540 local terms energy: -177.752866 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -688.718344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.718344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118344 (E_RNA) where: Base-Base interactions energy: -383.300 where: short stacking energy: -166.770 Base-Backbone interact. energy: 0.011 local terms energy: -184.829165 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1002.956998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.956998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.556998 (E_RNA) where: Base-Base interactions energy: -635.339 where: short stacking energy: -270.248 Base-Backbone interact. energy: -0.327 local terms energy: -244.890820 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -972.199694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.199694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.599694 (E_RNA) where: Base-Base interactions energy: -580.156 where: short stacking energy: -263.080 Base-Backbone interact. energy: -2.071 local terms energy: -269.372740 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -963.456106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.456106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.856106 (E_RNA) where: Base-Base interactions energy: -573.666 where: short stacking energy: -258.205 Base-Backbone interact. energy: -2.025 local terms energy: -267.164725 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -72.564 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -870.942224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.942224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.542224 (E_RNA) where: Base-Base interactions energy: -509.202 where: short stacking energy: -224.224 Base-Backbone interact. energy: -0.952 local terms energy: -238.388274 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -832.928036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.928036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.928036 (E_RNA) where: Base-Base interactions energy: -483.923 where: short stacking energy: -231.893 Base-Backbone interact. energy: -0.543 local terms energy: -231.461692 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -784.372453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.372453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.572453 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -218.791 Base-Backbone interact. energy: -0.265 local terms energy: -221.933526 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -724.630807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.630807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.030807 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.518 local terms energy: -212.216248 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -741.979998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.979998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.379998 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -193.615 Base-Backbone interact. energy: 0.568 local terms energy: -201.039593 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -703.235638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.235638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.835638 (E_RNA) where: Base-Base interactions energy: -392.669 where: short stacking energy: -184.094 Base-Backbone interact. energy: -1.296 local terms energy: -186.870354 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -674.454080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.454080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.854080 (E_RNA) where: Base-Base interactions energy: -372.870 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.749 local terms energy: -189.235150 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -998.656514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.656514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.256514 (E_RNA) where: Base-Base interactions energy: -618.023 where: short stacking energy: -258.969 Base-Backbone interact. energy: 0.363 local terms energy: -258.596705 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -959.438328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.438328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.038328 (E_RNA) where: Base-Base interactions energy: -567.395 where: short stacking energy: -260.703 Base-Backbone interact. energy: -0.337 local terms energy: -269.306274 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -938.329385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.329385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.729385 (E_RNA) where: Base-Base interactions energy: -554.483 where: short stacking energy: -265.661 Base-Backbone interact. energy: 3.387 local terms energy: -266.633596 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -74.029 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -825.407612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.407612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.007612 (E_RNA) where: Base-Base interactions energy: -468.997 where: short stacking energy: -201.693 Base-Backbone interact. energy: 1.516 local terms energy: -235.525823 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -851.603596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.603596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.003596 (E_RNA) where: Base-Base interactions energy: -493.859 where: short stacking energy: -223.850 Base-Backbone interact. energy: -0.362 local terms energy: -236.783005 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -795.333088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.333088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.533088 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -204.837 Base-Backbone interact. energy: -0.353 local terms energy: -242.506667 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -769.377364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.377364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.977364 (E_RNA) where: Base-Base interactions energy: -447.522 where: short stacking energy: -217.253 Base-Backbone interact. energy: 0.602 local terms energy: -200.057005 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -723.306626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.306626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.706626 (E_RNA) where: Base-Base interactions energy: -419.625 where: short stacking energy: -189.537 Base-Backbone interact. energy: -0.682 local terms energy: -182.399219 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -705.164626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.164626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564626 (E_RNA) where: Base-Base interactions energy: -391.775 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.851 local terms energy: -191.938440 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -675.067936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.067936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467936 (E_RNA) where: Base-Base interactions energy: -367.191 where: short stacking energy: -154.967 Base-Backbone interact. energy: 0.634 local terms energy: -187.910382 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -992.931599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.931599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.331599 (E_RNA) where: Base-Base interactions energy: -603.935 where: short stacking energy: -245.917 Base-Backbone interact. energy: -0.289 local terms energy: -268.107761 where: bonds (distance) C4'-P energy: -58.751 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -57.798 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -943.169701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.169701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.769701 (E_RNA) where: Base-Base interactions energy: -548.238 where: short stacking energy: -241.801 Base-Backbone interact. energy: 2.300 local terms energy: -274.831454 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -70.088 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -951.787218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.787218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.987218 (E_RNA) where: Base-Base interactions energy: -568.705 where: short stacking energy: -254.271 Base-Backbone interact. energy: -0.378 local terms energy: -263.904577 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -69.486 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -810.979649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.979649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.579649 (E_RNA) where: Base-Base interactions energy: -465.455 where: short stacking energy: -226.438 Base-Backbone interact. energy: -1.398 local terms energy: -221.726966 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -784.951382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.951382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.951382 (E_RNA) where: Base-Base interactions energy: -448.616 where: short stacking energy: -207.365 Base-Backbone interact. energy: -0.579 local terms energy: -218.756198 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -806.388027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.388027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.588027 (E_RNA) where: Base-Base interactions energy: -469.110 where: short stacking energy: -210.390 Base-Backbone interact. energy: 2.895 local terms energy: -221.373319 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -779.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.936611 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -197.228 Base-Backbone interact. energy: -0.179 local terms energy: -222.387364 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -728.921479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.921479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.121479 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -193.961 Base-Backbone interact. energy: 0.358 local terms energy: -210.502448 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -706.604359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.604359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204359 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.524 local terms energy: -199.959218 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -648.273813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.273813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.473813 (E_RNA) where: Base-Base interactions energy: -353.646 where: short stacking energy: -146.576 Base-Backbone interact. energy: 0.452 local terms energy: -176.279834 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1015.691446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.691446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.291446 (E_RNA) where: Base-Base interactions energy: -634.483 where: short stacking energy: -255.026 Base-Backbone interact. energy: -0.923 local terms energy: -257.885405 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -59.341 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -973.221612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.221612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.821612 (E_RNA) where: Base-Base interactions energy: -579.962 where: short stacking energy: -269.035 Base-Backbone interact. energy: -0.349 local terms energy: -270.510256 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -77.377 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -950.796236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.796236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.196236 (E_RNA) where: Base-Base interactions energy: -569.699 where: short stacking energy: -258.341 Base-Backbone interact. energy: -0.709 local terms energy: -259.788301 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -71.379 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -850.199638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.199638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.399638 (E_RNA) where: Base-Base interactions energy: -485.766 where: short stacking energy: -233.211 Base-Backbone interact. energy: -1.573 local terms energy: -244.061047 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -62.688 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -787.406400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.406400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.006400 (E_RNA) where: Base-Base interactions energy: -447.877 where: short stacking energy: -209.505 Base-Backbone interact. energy: 0.425 local terms energy: -217.554909 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -820.122301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.122301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.722301 (E_RNA) where: Base-Base interactions energy: -468.817 where: short stacking energy: -199.547 Base-Backbone interact. energy: 0.120 local terms energy: -229.025145 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -753.833984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.833984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.233984 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -190.534 Base-Backbone interact. energy: 0.055 local terms energy: -217.314901 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -706.432324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.432324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032324 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -149.388 Base-Backbone interact. energy: -1.728 local terms energy: -199.288170 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -710.173191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.173191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.973191 (E_RNA) where: Base-Base interactions energy: -403.782 where: short stacking energy: -205.571 Base-Backbone interact. energy: -0.614 local terms energy: -190.577806 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -679.865699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.865699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265699 (E_RNA) where: Base-Base interactions energy: -360.480 where: short stacking energy: -157.408 Base-Backbone interact. energy: 1.611 local terms energy: -200.397227 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1004.425723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.425723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.025723 (E_RNA) where: Base-Base interactions energy: -613.714 where: short stacking energy: -255.238 Base-Backbone interact. energy: -0.453 local terms energy: -267.858946 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -979.796332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.796332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.996332 (E_RNA) where: Base-Base interactions energy: -577.858 where: short stacking energy: -266.033 Base-Backbone interact. energy: 1.993 local terms energy: -285.131390 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -949.298521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.298521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.498521 (E_RNA) where: Base-Base interactions energy: -570.300 where: short stacking energy: -248.550 Base-Backbone interact. energy: -0.071 local terms energy: -260.127778 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -66.630 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -847.560641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.560641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.160641 (E_RNA) where: Base-Base interactions energy: -501.677 where: short stacking energy: -231.332 Base-Backbone interact. energy: 1.097 local terms energy: -233.580422 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -56.006 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -836.092549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.092549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.692549 (E_RNA) where: Base-Base interactions energy: -480.110 where: short stacking energy: -230.303 Base-Backbone interact. energy: -1.374 local terms energy: -232.207762 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -771.165358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.165358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.165358 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -207.069 Base-Backbone interact. energy: 1.270 local terms energy: -225.578498 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -771.590227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.590227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.190227 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -215.114 Base-Backbone interact. energy: 2.036 local terms energy: -207.540129 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -750.045937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.045937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.645937 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -188.401 Base-Backbone interact. energy: 1.299 local terms energy: -203.530023 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -719.127738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.127738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.527738 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -187.865 Base-Backbone interact. energy: -0.716 local terms energy: -204.331484 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -699.250294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.250294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650294 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -179.410 Base-Backbone interact. energy: 1.396 local terms energy: -189.623657 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -992.664929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.664929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.264929 (E_RNA) where: Base-Base interactions energy: -602.789 where: short stacking energy: -254.985 Base-Backbone interact. energy: 1.122 local terms energy: -268.597428 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -949.170837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.170837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.770837 (E_RNA) where: Base-Base interactions energy: -576.151 where: short stacking energy: -251.306 Base-Backbone interact. energy: -1.839 local terms energy: -248.781334 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -69.146 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -966.892401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.892401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.292401 (E_RNA) where: Base-Base interactions energy: -582.938 where: short stacking energy: -254.939 Base-Backbone interact. energy: -0.655 local terms energy: -262.699252 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -75.612 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -829.557866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.557866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.157866 (E_RNA) where: Base-Base interactions energy: -467.013 where: short stacking energy: -220.584 Base-Backbone interact. energy: 0.855 local terms energy: -240.999650 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -784.351389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.351389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.351389 (E_RNA) where: Base-Base interactions energy: -442.841 where: short stacking energy: -228.265 Base-Backbone interact. energy: -0.174 local terms energy: -224.336391 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -827.420861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.420861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.820861 (E_RNA) where: Base-Base interactions energy: -463.364 where: short stacking energy: -213.106 Base-Backbone interact. energy: -1.087 local terms energy: -242.369275 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -753.384285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.384285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.784285 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -182.056 Base-Backbone interact. energy: -1.577 local terms energy: -227.312219 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -741.890682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.890682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.490682 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -190.585 Base-Backbone interact. energy: 3.141 local terms energy: -197.493658 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -698.917688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.917688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317688 (E_RNA) where: Base-Base interactions energy: -399.632 where: short stacking energy: -181.809 Base-Backbone interact. energy: 6.039 local terms energy: -184.724736 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -724.479755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.479755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.079755 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -181.185 Base-Backbone interact. energy: -1.362 local terms energy: -191.845482 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1012.243952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.243952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.843952 (E_RNA) where: Base-Base interactions energy: -628.353 where: short stacking energy: -257.281 Base-Backbone interact. energy: -0.120 local terms energy: -261.370789 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -952.738953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.738953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.338953 (E_RNA) where: Base-Base interactions energy: -565.838 where: short stacking energy: -249.310 Base-Backbone interact. energy: -1.057 local terms energy: -263.444097 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -68.317 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -948.029522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.029522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.229522 (E_RNA) where: Base-Base interactions energy: -558.936 where: short stacking energy: -242.771 Base-Backbone interact. energy: 2.162 local terms energy: -272.455430 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -71.672 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -851.531716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.531716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.931716 (E_RNA) where: Base-Base interactions energy: -488.530 where: short stacking energy: -235.258 Base-Backbone interact. energy: -0.455 local terms energy: -241.946903 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -834.871947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.871947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.071947 (E_RNA) where: Base-Base interactions energy: -480.207 where: short stacking energy: -238.505 Base-Backbone interact. energy: -0.305 local terms energy: -235.560192 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -759.544722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.544722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.144722 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -193.548 Base-Backbone interact. energy: -0.725 local terms energy: -220.021809 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -745.649054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.649054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.249054 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -181.193 Base-Backbone interact. energy: 0.513 local terms energy: -217.075747 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -730.094678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.094678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.694678 (E_RNA) where: Base-Base interactions energy: -420.294 where: short stacking energy: -188.809 Base-Backbone interact. energy: -0.889 local terms energy: -195.512076 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -724.998010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.998010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.398010 (E_RNA) where: Base-Base interactions energy: -384.690 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.956 local terms energy: -218.751994 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -689.846692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.846692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246692 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.344 local terms energy: -203.778566 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1002.361594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.361594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.761594 (E_RNA) where: Base-Base interactions energy: -614.385 where: short stacking energy: -258.601 Base-Backbone interact. energy: -0.269 local terms energy: -267.108391 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -968.702480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.702480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.902480 (E_RNA) where: Base-Base interactions energy: -578.791 where: short stacking energy: -269.204 Base-Backbone interact. energy: 0.690 local terms energy: -271.801036 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -949.392034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.392034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.792034 (E_RNA) where: Base-Base interactions energy: -576.732 where: short stacking energy: -253.683 Base-Backbone interact. energy: 0.992 local terms energy: -253.052079 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -847.251962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.251962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.251962 (E_RNA) where: Base-Base interactions energy: -469.241 where: short stacking energy: -224.456 Base-Backbone interact. energy: 1.783 local terms energy: -262.794132 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -65.507 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -860.282519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.282519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.482519 (E_RNA) where: Base-Base interactions energy: -515.037 where: short stacking energy: -240.300 Base-Backbone interact. energy: -0.441 local terms energy: -226.004322 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -60.605 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -787.457760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.457760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.457760 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -212.228 Base-Backbone interact. energy: 0.369 local terms energy: -242.273575 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -761.614644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.614644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.014644 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -195.289 Base-Backbone interact. energy: 0.621 local terms energy: -214.722214 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -729.010470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.010470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.210470 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -184.312 Base-Backbone interact. energy: 0.062 local terms energy: -222.919075 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -698.679813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.679813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.679813 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -165.925 Base-Backbone interact. energy: 1.387 local terms energy: -186.365132 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -684.600084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.600084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000084 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -184.837 Base-Backbone interact. energy: -0.766 local terms energy: -181.294835 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1022.069553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.069553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.669553 (E_RNA) where: Base-Base interactions energy: -640.346 where: short stacking energy: -272.266 Base-Backbone interact. energy: -1.335 local terms energy: -257.988673 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -955.835886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.835886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.435886 (E_RNA) where: Base-Base interactions energy: -562.955 where: short stacking energy: -261.513 Base-Backbone interact. energy: -1.201 local terms energy: -269.279979 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -963.222441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.222441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.222441 (E_RNA) where: Base-Base interactions energy: -570.597 where: short stacking energy: -268.311 Base-Backbone interact. energy: -0.176 local terms energy: -275.449872 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -828.810320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.810320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.410320 (E_RNA) where: Base-Base interactions energy: -477.820 where: short stacking energy: -220.574 Base-Backbone interact. energy: -0.790 local terms energy: -227.800353 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -849.630284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.630284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.030284 (E_RNA) where: Base-Base interactions energy: -501.175 where: short stacking energy: -242.560 Base-Backbone interact. energy: -0.511 local terms energy: -227.344953 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -782.250088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.250088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.050088 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -217.564 Base-Backbone interact. energy: -0.153 local terms energy: -226.643460 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -753.307029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.307029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.707029 (E_RNA) where: Base-Base interactions energy: -441.663 where: short stacking energy: -191.668 Base-Backbone interact. energy: 0.736 local terms energy: -191.779688 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -709.287407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.287407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.087407 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.589 local terms energy: -216.015048 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -719.765454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.765454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365454 (E_RNA) where: Base-Base interactions energy: -394.168 where: short stacking energy: -183.087 Base-Backbone interact. energy: -0.163 local terms energy: -203.034319 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -709.334648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.334648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734648 (E_RNA) where: Base-Base interactions energy: -385.422 where: short stacking energy: -178.418 Base-Backbone interact. energy: 0.156 local terms energy: -203.468582 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1000.001222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.001222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.401222 (E_RNA) where: Base-Base interactions energy: -601.239 where: short stacking energy: -257.087 Base-Backbone interact. energy: -1.809 local terms energy: -276.353071 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -70.042 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -962.188204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.188204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.588204 (E_RNA) where: Base-Base interactions energy: -584.078 where: short stacking energy: -249.716 Base-Backbone interact. energy: -0.893 local terms energy: -265.616583 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -948.648225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.648225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.248225 (E_RNA) where: Base-Base interactions energy: -564.093 where: short stacking energy: -247.099 Base-Backbone interact. energy: 1.030 local terms energy: -263.185126 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -831.644327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.644327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.044327 (E_RNA) where: Base-Base interactions energy: -466.842 where: short stacking energy: -201.079 Base-Backbone interact. energy: -0.488 local terms energy: -243.713913 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -783.673790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.673790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.273790 (E_RNA) where: Base-Base interactions energy: -428.796 where: short stacking energy: -208.696 Base-Backbone interact. energy: -0.331 local terms energy: -232.146690 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -770.254351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.254351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.854351 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -207.709 Base-Backbone interact. energy: -1.473 local terms energy: -204.689551 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -797.972989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.972989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.572989 (E_RNA) where: Base-Base interactions energy: -456.219 where: short stacking energy: -203.085 Base-Backbone interact. energy: 0.258 local terms energy: -228.612564 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -745.902955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.902955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.102955 (E_RNA) where: Base-Base interactions energy: -406.808 where: short stacking energy: -183.078 Base-Backbone interact. energy: -0.823 local terms energy: -219.472153 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -716.928143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.928143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.328143 (E_RNA) where: Base-Base interactions energy: -393.015 where: short stacking energy: -171.850 Base-Backbone interact. energy: 3.736 local terms energy: -207.048512 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -665.922668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.922668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.322668 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -136.961 Base-Backbone interact. energy: 2.267 local terms energy: -194.387017 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1011.413262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.413262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.613262 (E_RNA) where: Base-Base interactions energy: -628.313 where: short stacking energy: -273.290 Base-Backbone interact. energy: 0.443 local terms energy: -264.743760 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -68.453 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -955.579458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.579458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.979458 (E_RNA) where: Base-Base interactions energy: -573.094 where: short stacking energy: -256.234 Base-Backbone interact. energy: -0.596 local terms energy: -261.289219 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -959.462736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.462736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.062736 (E_RNA) where: Base-Base interactions energy: -562.903 where: short stacking energy: -239.633 Base-Backbone interact. energy: -0.227 local terms energy: -273.932522 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -74.038 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -886.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.314724 (E_RNA) where: Base-Base interactions energy: -511.882 where: short stacking energy: -246.883 Base-Backbone interact. energy: 4.020 local terms energy: -256.452947 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -825.850967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.850967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.250967 (E_RNA) where: Base-Base interactions energy: -466.821 where: short stacking energy: -234.310 Base-Backbone interact. energy: 1.064 local terms energy: -239.494396 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -797.705069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.705069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.905069 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -206.171 Base-Backbone interact. energy: -0.776 local terms energy: -237.745538 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -780.435254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.435254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.635254 (E_RNA) where: Base-Base interactions energy: -471.581 where: short stacking energy: -201.212 Base-Backbone interact. energy: -0.885 local terms energy: -189.169541 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -709.967523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.967523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967523 (E_RNA) where: Base-Base interactions energy: -369.779 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.705 local terms energy: -222.483669 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -706.385782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.385782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385782 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -178.546 Base-Backbone interact. energy: -0.698 local terms energy: -179.696812 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -692.040860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.040860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440860 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -160.394 Base-Backbone interact. energy: 0.724 local terms energy: -185.122534 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1010.865857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.865857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.265857 (E_RNA) where: Base-Base interactions energy: -632.239 where: short stacking energy: -278.384 Base-Backbone interact. energy: -1.970 local terms energy: -256.056604 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -979.472007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.472007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.072007 (E_RNA) where: Base-Base interactions energy: -585.473 where: short stacking energy: -268.704 Base-Backbone interact. energy: 0.247 local terms energy: -271.846054 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -951.131544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.131544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.531544 (E_RNA) where: Base-Base interactions energy: -574.837 where: short stacking energy: -258.377 Base-Backbone interact. energy: -0.933 local terms energy: -254.761226 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -72.551 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -888.435582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.435582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.035582 (E_RNA) where: Base-Base interactions energy: -510.870 where: short stacking energy: -236.414 Base-Backbone interact. energy: -0.390 local terms energy: -254.776437 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -820.682485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.682485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.882485 (E_RNA) where: Base-Base interactions energy: -459.708 where: short stacking energy: -210.774 Base-Backbone interact. energy: -0.804 local terms energy: -241.370846 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -799.747937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.747937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.147937 (E_RNA) where: Base-Base interactions energy: -448.462 where: short stacking energy: -209.918 Base-Backbone interact. energy: -0.657 local terms energy: -230.028528 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -739.515193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.515193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.515193 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -187.231 Base-Backbone interact. energy: -0.526 local terms energy: -218.327894 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -710.477363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.477363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.677363 (E_RNA) where: Base-Base interactions energy: -388.976 where: short stacking energy: -183.939 Base-Backbone interact. energy: -0.934 local terms energy: -201.767028 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -674.179124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.179124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.579124 (E_RNA) where: Base-Base interactions energy: -362.332 where: short stacking energy: -152.351 Base-Backbone interact. energy: 2.020 local terms energy: -193.266359 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -696.251587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.251587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251587 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.365 local terms energy: -206.131960 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1013.254966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.254966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.654966 (E_RNA) where: Base-Base interactions energy: -618.500 where: short stacking energy: -265.181 Base-Backbone interact. energy: -1.213 local terms energy: -272.942427 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -72.215 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -984.865542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.865542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.265542 (E_RNA) where: Base-Base interactions energy: -590.804 where: short stacking energy: -266.914 Base-Backbone interact. energy: 0.749 local terms energy: -274.210718 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -940.522250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.522250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.522250 (E_RNA) where: Base-Base interactions energy: -551.043 where: short stacking energy: -247.222 Base-Backbone interact. energy: -0.705 local terms energy: -271.774039 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -899.610501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.610501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.210501 (E_RNA) where: Base-Base interactions energy: -532.363 where: short stacking energy: -239.505 Base-Backbone interact. energy: -0.194 local terms energy: -244.653000 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -800.318930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.318930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.718930 (E_RNA) where: Base-Base interactions energy: -451.404 where: short stacking energy: -216.702 Base-Backbone interact. energy: -0.542 local terms energy: -227.772726 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -784.842619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.842619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.242619 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -211.015 Base-Backbone interact. energy: 0.246 local terms energy: -234.310724 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -747.513457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.513457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.113457 (E_RNA) where: Base-Base interactions energy: -403.249 where: short stacking energy: -188.816 Base-Backbone interact. energy: -0.894 local terms energy: -220.970746 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -726.431336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.431336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631336 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -163.775 Base-Backbone interact. energy: 0.089 local terms energy: -200.754532 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -704.506429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.506429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.706429 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.663 local terms energy: -197.786403 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -694.467276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.467276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667276 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -157.581 Base-Backbone interact. energy: 0.837 local terms energy: -194.022934 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1008.825177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.825177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.425177 (E_RNA) where: Base-Base interactions energy: -615.545 where: short stacking energy: -257.743 Base-Backbone interact. energy: 0.446 local terms energy: -271.325706 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -69.439 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -960.204049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.204049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.604049 (E_RNA) where: Base-Base interactions energy: -572.942 where: short stacking energy: -259.393 Base-Backbone interact. energy: -2.086 local terms energy: -264.575601 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -41.819 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -939.183511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.183511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.783511 (E_RNA) where: Base-Base interactions energy: -544.002 where: short stacking energy: -235.997 Base-Backbone interact. energy: -1.507 local terms energy: -271.275304 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -899.874931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.874931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.074931 (E_RNA) where: Base-Base interactions energy: -512.276 where: short stacking energy: -228.915 Base-Backbone interact. energy: -0.871 local terms energy: -267.928242 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -790.637622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.637622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.037622 (E_RNA) where: Base-Base interactions energy: -456.048 where: short stacking energy: -216.899 Base-Backbone interact. energy: -0.633 local terms energy: -213.357004 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -778.483326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.483326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.083326 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -222.537 Base-Backbone interact. energy: -2.391 local terms energy: -222.854597 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -755.127789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.127789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.527789 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -193.037 Base-Backbone interact. energy: 0.092 local terms energy: -221.653603 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -739.134573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.134573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.934573 (E_RNA) where: Base-Base interactions energy: -406.304 where: short stacking energy: -193.106 Base-Backbone interact. energy: -0.527 local terms energy: -217.103552 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -699.163880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.163880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363880 (E_RNA) where: Base-Base interactions energy: -399.554 where: short stacking energy: -165.853 Base-Backbone interact. energy: 2.152 local terms energy: -182.961507 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -695.225221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.225221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825221 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.660 local terms energy: -191.788408 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1029.267685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.267685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.467685 (E_RNA) where: Base-Base interactions energy: -635.315 where: short stacking energy: -263.906 Base-Backbone interact. energy: -0.912 local terms energy: -274.240175 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -957.707800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.707800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.107800 (E_RNA) where: Base-Base interactions energy: -573.561 where: short stacking energy: -255.846 Base-Backbone interact. energy: -0.123 local terms energy: -263.423542 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -70.282 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -955.622451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.622451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.222451 (E_RNA) where: Base-Base interactions energy: -558.591 where: short stacking energy: -246.759 Base-Backbone interact. energy: -0.366 local terms energy: -274.265063 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -901.974433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.974433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.174433 (E_RNA) where: Base-Base interactions energy: -532.678 where: short stacking energy: -245.914 Base-Backbone interact. energy: 1.617 local terms energy: -252.112777 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -63.314 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -801.316852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.316852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.916852 (E_RNA) where: Base-Base interactions energy: -434.759 where: short stacking energy: -210.595 Base-Backbone interact. energy: -0.940 local terms energy: -243.218027 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -816.149410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.149410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.749410 (E_RNA) where: Base-Base interactions energy: -470.503 where: short stacking energy: -216.332 Base-Backbone interact. energy: 2.521 local terms energy: -225.767931 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -724.634426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.634426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.634426 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -176.359 Base-Backbone interact. energy: -0.740 local terms energy: -204.481300 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -741.751538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.751538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.151538 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -193.657 Base-Backbone interact. energy: 0.417 local terms energy: -197.976694 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -694.688203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.688203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.688203 (E_RNA) where: Base-Base interactions energy: -393.876 where: short stacking energy: -187.582 Base-Backbone interact. energy: -0.713 local terms energy: -183.099327 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -677.295220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.295220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695220 (E_RNA) where: Base-Base interactions energy: -364.196 where: short stacking energy: -157.278 Base-Backbone interact. energy: 6.658 local terms energy: -199.157439 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1007.290252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.290252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.890252 (E_RNA) where: Base-Base interactions energy: -605.939 where: short stacking energy: -267.758 Base-Backbone interact. energy: -1.723 local terms energy: -277.228816 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -70.792 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -958.258610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.258610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.858610 (E_RNA) where: Base-Base interactions energy: -565.852 where: short stacking energy: -243.741 Base-Backbone interact. energy: -0.560 local terms energy: -269.446725 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -68.144 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -951.689696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.689696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.089696 (E_RNA) where: Base-Base interactions energy: -575.034 where: short stacking energy: -262.679 Base-Backbone interact. energy: 1.070 local terms energy: -257.125618 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -74.932 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -917.559314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.559314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.959314 (E_RNA) where: Base-Base interactions energy: -539.405 where: short stacking energy: -240.474 Base-Backbone interact. energy: -0.825 local terms energy: -256.728895 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -821.103472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.103472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.703472 (E_RNA) where: Base-Base interactions energy: -452.662 where: short stacking energy: -220.989 Base-Backbone interact. energy: -0.057 local terms energy: -245.984364 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -767.124179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.124179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.524179 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -201.694 Base-Backbone interact. energy: -2.516 local terms energy: -212.379854 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -742.196919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.196919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.796919 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -179.505 Base-Backbone interact. energy: 2.084 local terms energy: -223.887957 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -720.181831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.181831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.381831 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -171.467 Base-Backbone interact. energy: -1.757 local terms energy: -201.452707 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -710.491972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.491972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091972 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.463 local terms energy: -197.032188 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -683.230929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.230929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.630929 (E_RNA) where: Base-Base interactions energy: -371.573 where: short stacking energy: -172.834 Base-Backbone interact. energy: -1.359 local terms energy: -189.699190 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -999.713136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.713136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.313136 (E_RNA) where: Base-Base interactions energy: -606.640 where: short stacking energy: -256.068 Base-Backbone interact. energy: -2.434 local terms energy: -268.238304 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -949.800020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.800020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.200020 (E_RNA) where: Base-Base interactions energy: -563.637 where: short stacking energy: -242.560 Base-Backbone interact. energy: -0.347 local terms energy: -265.215819 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -943.031076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.031076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.631076 (E_RNA) where: Base-Base interactions energy: -564.897 where: short stacking energy: -251.689 Base-Backbone interact. energy: -0.441 local terms energy: -255.292933 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -910.190696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.190696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.590696 (E_RNA) where: Base-Base interactions energy: -534.300 where: short stacking energy: -241.754 Base-Backbone interact. energy: -1.111 local terms energy: -254.179954 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -68.769 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -810.185524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.185524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.785524 (E_RNA) where: Base-Base interactions energy: -460.054 where: short stacking energy: -227.717 Base-Backbone interact. energy: -0.043 local terms energy: -227.688204 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -767.067883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.067883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.467883 (E_RNA) where: Base-Base interactions energy: -444.203 where: short stacking energy: -208.644 Base-Backbone interact. energy: -0.623 local terms energy: -201.642287 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -749.436185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.436185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.036185 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -198.776 Base-Backbone interact. energy: -0.550 local terms energy: -217.837911 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -726.829588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.829588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429588 (E_RNA) where: Base-Base interactions energy: -420.253 where: short stacking energy: -190.870 Base-Backbone interact. energy: -1.145 local terms energy: -183.031537 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -720.606748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.606748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.806748 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -190.280 Base-Backbone interact. energy: -0.674 local terms energy: -205.208966 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -706.518730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.518730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518730 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -181.997 Base-Backbone interact. energy: -0.069 local terms energy: -180.142995 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -988.700034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.700034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.300034 (E_RNA) where: Base-Base interactions energy: -600.190 where: short stacking energy: -266.763 Base-Backbone interact. energy: 1.571 local terms energy: -267.681589 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -67.841 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -953.640140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.640140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.040140 (E_RNA) where: Base-Base interactions energy: -565.321 where: short stacking energy: -253.286 Base-Backbone interact. energy: 2.856 local terms energy: -270.574385 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -946.880829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.880829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.480829 (E_RNA) where: Base-Base interactions energy: -569.703 where: short stacking energy: -252.649 Base-Backbone interact. energy: 1.630 local terms energy: -256.407985 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -70.692 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -893.276086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.276086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.876086 (E_RNA) where: Base-Base interactions energy: -512.816 where: short stacking energy: -231.241 Base-Backbone interact. energy: 0.189 local terms energy: -258.249375 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -793.398768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.398768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.998768 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -217.223 Base-Backbone interact. energy: -0.186 local terms energy: -235.703290 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -764.263071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.263071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.863071 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -199.558 Base-Backbone interact. energy: -0.772 local terms energy: -214.573233 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -753.824093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.824093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.824093 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -188.025 Base-Backbone interact. energy: -0.150 local terms energy: -225.795016 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -723.774323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.774323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574323 (E_RNA) where: Base-Base interactions energy: -399.923 where: short stacking energy: -186.659 Base-Backbone interact. energy: -1.565 local terms energy: -207.086489 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -699.793632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.793632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193632 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -177.281 Base-Backbone interact. energy: 0.313 local terms energy: -191.110261 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -696.146696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.146696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.546696 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -180.459 Base-Backbone interact. energy: 1.836 local terms energy: -180.585853 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -999.043257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.043257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.643257 (E_RNA) where: Base-Base interactions energy: -612.982 where: short stacking energy: -266.257 Base-Backbone interact. energy: -2.092 local terms energy: -261.569270 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -62.672 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -958.601162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.601162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.201162 (E_RNA) where: Base-Base interactions energy: -578.660 where: short stacking energy: -272.160 Base-Backbone interact. energy: -0.323 local terms energy: -257.217885 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -939.224223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.224223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.624223 (E_RNA) where: Base-Base interactions energy: -552.606 where: short stacking energy: -237.931 Base-Backbone interact. energy: 0.322 local terms energy: -266.340013 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -900.833750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.833750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.433750 (E_RNA) where: Base-Base interactions energy: -527.951 where: short stacking energy: -254.109 Base-Backbone interact. energy: 1.800 local terms energy: -252.282773 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -804.837870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.837870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.237870 (E_RNA) where: Base-Base interactions energy: -442.133 where: short stacking energy: -225.454 Base-Backbone interact. energy: 0.989 local terms energy: -243.093684 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -778.363107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.363107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.763107 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -213.467 Base-Backbone interact. energy: 0.661 local terms energy: -223.517900 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -739.863379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.863379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.863379 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -190.288 Base-Backbone interact. energy: -1.183 local terms energy: -208.367213 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -726.239954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.239954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.639954 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -189.970 Base-Backbone interact. energy: 1.858 local terms energy: -188.854003 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -712.723318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.723318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.923318 (E_RNA) where: Base-Base interactions energy: -399.880 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.543 local terms energy: -193.500292 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -702.454617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.454617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.854617 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.414 local terms energy: -200.317252 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -988.143800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.143800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.743800 (E_RNA) where: Base-Base interactions energy: -601.569 where: short stacking energy: -255.616 Base-Backbone interact. energy: 1.098 local terms energy: -265.272776 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -970.523192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.523192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.123192 (E_RNA) where: Base-Base interactions energy: -576.027 where: short stacking energy: -265.368 Base-Backbone interact. energy: -0.407 local terms energy: -271.689102 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -81.023 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -952.709773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.709773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.109773 (E_RNA) where: Base-Base interactions energy: -571.824 where: short stacking energy: -252.581 Base-Backbone interact. energy: -1.224 local terms energy: -259.062191 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -898.440024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.440024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.040024 (E_RNA) where: Base-Base interactions energy: -525.828 where: short stacking energy: -242.307 Base-Backbone interact. energy: -0.533 local terms energy: -249.678905 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -807.785052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.785052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.385052 (E_RNA) where: Base-Base interactions energy: -444.859 where: short stacking energy: -215.119 Base-Backbone interact. energy: -1.270 local terms energy: -239.255975 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -789.449123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.449123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.049123 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -198.252 Base-Backbone interact. energy: -0.784 local terms energy: -228.325523 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -730.313346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.313346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.913346 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -182.484 Base-Backbone interact. energy: -0.228 local terms energy: -204.965959 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -743.936920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.936920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.136920 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -191.529 Base-Backbone interact. energy: -0.930 local terms energy: -203.874098 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -711.358537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.358537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758537 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -177.386 Base-Backbone interact. energy: -1.533 local terms energy: -197.627593 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -670.106908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.106908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506908 (E_RNA) where: Base-Base interactions energy: -364.870 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.280 local terms energy: -184.357213 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -997.982873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.982873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.582873 (E_RNA) where: Base-Base interactions energy: -610.275 where: short stacking energy: -264.088 Base-Backbone interact. energy: -1.504 local terms energy: -263.804030 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -978.047837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.047837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.247837 (E_RNA) where: Base-Base interactions energy: -578.479 where: short stacking energy: -259.326 Base-Backbone interact. energy: 0.799 local terms energy: -281.568104 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -965.081525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.081525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.481525 (E_RNA) where: Base-Base interactions energy: -573.019 where: short stacking energy: -269.200 Base-Backbone interact. energy: -0.050 local terms energy: -271.412248 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -891.333123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.333123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.733123 (E_RNA) where: Base-Base interactions energy: -533.012 where: short stacking energy: -232.650 Base-Backbone interact. energy: -0.342 local terms energy: -237.379896 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -784.906674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.906674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.306674 (E_RNA) where: Base-Base interactions energy: -445.965 where: short stacking energy: -203.007 Base-Backbone interact. energy: -1.528 local terms energy: -216.814037 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -800.684184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.684184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.884184 (E_RNA) where: Base-Base interactions energy: -462.048 where: short stacking energy: -214.140 Base-Backbone interact. energy: -1.086 local terms energy: -218.749529 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -758.681550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.681550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.281550 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -189.426 Base-Backbone interact. energy: -0.306 local terms energy: -216.329435 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -712.428306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.428306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628306 (E_RNA) where: Base-Base interactions energy: -385.609 where: short stacking energy: -171.589 Base-Backbone interact. energy: -1.512 local terms energy: -206.507869 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -671.839984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.839984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039984 (E_RNA) where: Base-Base interactions energy: -376.928 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.242 local terms energy: -175.869410 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -684.285610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.285610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085610 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.286 local terms energy: -194.031321 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -982.849168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.849168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.049168 (E_RNA) where: Base-Base interactions energy: -615.180 where: short stacking energy: -278.395 Base-Backbone interact. energy: -2.249 local terms energy: -246.620057 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -985.081695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.081695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.681695 (E_RNA) where: Base-Base interactions energy: -594.984 where: short stacking energy: -262.669 Base-Backbone interact. energy: 0.014 local terms energy: -267.711925 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -72.370 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -957.850073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.850073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.450073 (E_RNA) where: Base-Base interactions energy: -577.115 where: short stacking energy: -262.680 Base-Backbone interact. energy: -0.682 local terms energy: -257.653401 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -922.510996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.510996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.710996 (E_RNA) where: Base-Base interactions energy: -543.197 where: short stacking energy: -251.652 Base-Backbone interact. energy: -0.762 local terms energy: -259.752369 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -810.205412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.205412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.605412 (E_RNA) where: Base-Base interactions energy: -453.217 where: short stacking energy: -216.487 Base-Backbone interact. energy: 0.095 local terms energy: -236.483749 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -59.555 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -836.285386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.285386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.285386 (E_RNA) where: Base-Base interactions energy: -487.216 where: short stacking energy: -223.240 Base-Backbone interact. energy: 0.860 local terms energy: -232.929295 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -57.082 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -745.336204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.336204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.936204 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -191.194 Base-Backbone interact. energy: 4.709 local terms energy: -223.641421 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -723.648295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.648295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248295 (E_RNA) where: Base-Base interactions energy: -390.172 where: short stacking energy: -180.585 Base-Backbone interact. energy: -0.903 local terms energy: -210.173174 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -711.276925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.276925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876925 (E_RNA) where: Base-Base interactions energy: -407.745 where: short stacking energy: -179.955 Base-Backbone interact. energy: -0.539 local terms energy: -180.593790 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -696.927170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.927170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327170 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -175.074 Base-Backbone interact. energy: -0.617 local terms energy: -183.967790 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -980.373711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.373711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.973711 (E_RNA) where: Base-Base interactions energy: -600.352 where: short stacking energy: -254.548 Base-Backbone interact. energy: -0.985 local terms energy: -256.636665 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -69.740 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -991.209829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.209829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.609829 (E_RNA) where: Base-Base interactions energy: -596.734 where: short stacking energy: -267.156 Base-Backbone interact. energy: 0.114 local terms energy: -273.989819 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -938.177203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.177203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.577203 (E_RNA) where: Base-Base interactions energy: -558.600 where: short stacking energy: -259.112 Base-Backbone interact. energy: -3.471 local terms energy: -255.506013 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -72.824 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -917.798935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.798935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.198935 (E_RNA) where: Base-Base interactions energy: -558.152 where: short stacking energy: -238.241 Base-Backbone interact. energy: -0.172 local terms energy: -238.874325 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -843.545778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.545778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.945778 (E_RNA) where: Base-Base interactions energy: -488.692 where: short stacking energy: -229.937 Base-Backbone interact. energy: 0.209 local terms energy: -234.462375 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -57.658 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -795.123343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.123343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.723343 (E_RNA) where: Base-Base interactions energy: -450.758 where: short stacking energy: -203.090 Base-Backbone interact. energy: 0.674 local terms energy: -222.639181 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -55.864 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -734.104635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.104635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.704635 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -181.165 Base-Backbone interact. energy: -0.595 local terms energy: -209.100409 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -757.411463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.411463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.811463 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -189.566 Base-Backbone interact. energy: 2.897 local terms energy: -216.595877 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -699.696886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.696886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296886 (E_RNA) where: Base-Base interactions energy: -381.506 where: short stacking energy: -178.850 Base-Backbone interact. energy: -0.109 local terms energy: -204.682013 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -686.092066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.092066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.492066 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -179.951 Base-Backbone interact. energy: 0.586 local terms energy: -172.282123 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -989.224081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.224081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.824081 (E_RNA) where: Base-Base interactions energy: -599.750 where: short stacking energy: -256.453 Base-Backbone interact. energy: -1.962 local terms energy: -265.111923 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -69.267 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -967.279324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.279324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.479324 (E_RNA) where: Base-Base interactions energy: -603.435 where: short stacking energy: -259.282 Base-Backbone interact. energy: -1.236 local terms energy: -243.807603 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -939.206562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.206562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.406562 (E_RNA) where: Base-Base interactions energy: -561.951 where: short stacking energy: -249.720 Base-Backbone interact. energy: -0.247 local terms energy: -258.208654 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -929.160895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.160895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.360895 (E_RNA) where: Base-Base interactions energy: -558.240 where: short stacking energy: -251.373 Base-Backbone interact. energy: 0.103 local terms energy: -252.224353 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -838.940303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.940303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.740303 (E_RNA) where: Base-Base interactions energy: -479.576 where: short stacking energy: -223.601 Base-Backbone interact. energy: -1.286 local terms energy: -242.878972 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -762.302923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.302923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.902923 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -210.183 Base-Backbone interact. energy: -0.559 local terms energy: -214.592725 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -767.855544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.855544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.455544 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -207.865 Base-Backbone interact. energy: -1.453 local terms energy: -215.663438 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -745.653928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.653928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.253928 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -199.155 Base-Backbone interact. energy: -0.595 local terms energy: -209.738782 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -702.708929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.708929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908929 (E_RNA) where: Base-Base interactions energy: -376.666 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.081 local terms energy: -207.161359 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -658.716959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.716959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.116959 (E_RNA) where: Base-Base interactions energy: -357.986 where: short stacking energy: -146.299 Base-Backbone interact. energy: 0.592 local terms energy: -180.723381 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1002.199767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.199767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.399767 (E_RNA) where: Base-Base interactions energy: -605.612 where: short stacking energy: -260.661 Base-Backbone interact. energy: -0.268 local terms energy: -277.520489 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -70.289 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -996.710120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.710120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.910120 (E_RNA) where: Base-Base interactions energy: -598.945 where: short stacking energy: -276.496 Base-Backbone interact. energy: 0.569 local terms energy: -279.534823 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -947.392283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.392283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.992283 (E_RNA) where: Base-Base interactions energy: -567.440 where: short stacking energy: -268.014 Base-Backbone interact. energy: -0.136 local terms energy: -257.416323 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -60.807 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -930.519481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.519481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.119481 (E_RNA) where: Base-Base interactions energy: -563.686 where: short stacking energy: -239.213 Base-Backbone interact. energy: -0.697 local terms energy: -243.737239 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -817.718077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.718077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.918077 (E_RNA) where: Base-Base interactions energy: -470.873 where: short stacking energy: -219.982 Base-Backbone interact. energy: -1.490 local terms energy: -226.555296 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -807.182854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.182854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.582854 (E_RNA) where: Base-Base interactions energy: -451.468 where: short stacking energy: -211.839 Base-Backbone interact. energy: -0.453 local terms energy: -234.661291 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -759.884408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.884408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.284408 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -206.555 Base-Backbone interact. energy: -1.056 local terms energy: -215.996849 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -741.622230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.622230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.822230 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -191.983 Base-Backbone interact. energy: 0.967 local terms energy: -200.355283 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -741.671184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.671184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.271184 (E_RNA) where: Base-Base interactions energy: -394.204 where: short stacking energy: -186.817 Base-Backbone interact. energy: -0.021 local terms energy: -225.046076 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -697.430336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.430336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030336 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -180.676 Base-Backbone interact. energy: -0.699 local terms energy: -179.972862 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -993.274227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.274227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.874227 (E_RNA) where: Base-Base interactions energy: -589.147 where: short stacking energy: -255.696 Base-Backbone interact. energy: 0.949 local terms energy: -282.676134 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -70.363 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -996.569552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.569552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.169552 (E_RNA) where: Base-Base interactions energy: -615.860 where: short stacking energy: -287.777 Base-Backbone interact. energy: 1.842 local terms energy: -260.152345 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -923.601672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.601672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.201672 (E_RNA) where: Base-Base interactions energy: -543.314 where: short stacking energy: -252.876 Base-Backbone interact. energy: 1.076 local terms energy: -258.963072 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -935.387294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.387294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.987294 (E_RNA) where: Base-Base interactions energy: -553.039 where: short stacking energy: -242.751 Base-Backbone interact. energy: -1.693 local terms energy: -258.256209 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -71.586 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -833.119269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.119269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.719269 (E_RNA) where: Base-Base interactions energy: -464.533 where: short stacking energy: -219.805 Base-Backbone interact. energy: -1.552 local terms energy: -244.634458 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -784.969155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.969155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.169155 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -211.798 Base-Backbone interact. energy: -1.827 local terms energy: -239.715828 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -741.765553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.765553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.365553 (E_RNA) where: Base-Base interactions energy: -406.587 where: short stacking energy: -190.327 Base-Backbone interact. energy: -1.060 local terms energy: -211.718731 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -750.859097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.859097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.859097 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -201.632 Base-Backbone interact. energy: -0.638 local terms energy: -218.886869 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -693.264772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.264772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864772 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -172.267 Base-Backbone interact. energy: 0.452 local terms energy: -195.504043 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -678.497124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.497124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497124 (E_RNA) where: Base-Base interactions energy: -360.852 where: short stacking energy: -163.649 Base-Backbone interact. energy: 2.481 local terms energy: -203.125406 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1014.426786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.426786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.626786 (E_RNA) where: Base-Base interactions energy: -608.654 where: short stacking energy: -275.622 Base-Backbone interact. energy: -2.199 local terms energy: -284.773755 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -78.684 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -997.792159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.792159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.192159 (E_RNA) where: Base-Base interactions energy: -601.080 where: short stacking energy: -251.994 Base-Backbone interact. energy: -2.049 local terms energy: -274.063512 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -939.548181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.548181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.148181 (E_RNA) where: Base-Base interactions energy: -552.085 where: short stacking energy: -252.268 Base-Backbone interact. energy: -0.655 local terms energy: -264.408183 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -69.137 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -899.297055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.297055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.497055 (E_RNA) where: Base-Base interactions energy: -530.618 where: short stacking energy: -236.637 Base-Backbone interact. energy: -1.997 local terms energy: -247.881313 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -870.143953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.143953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.143953 (E_RNA) where: Base-Base interactions energy: -503.849 where: short stacking energy: -233.813 Base-Backbone interact. energy: -0.291 local terms energy: -249.003492 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -798.255419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.255419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.455419 (E_RNA) where: Base-Base interactions energy: -436.094 where: short stacking energy: -217.813 Base-Backbone interact. energy: -0.768 local terms energy: -242.593250 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -59.579 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -760.956755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.956755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.556755 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -191.902 Base-Backbone interact. energy: -0.239 local terms energy: -233.055267 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -704.232312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.232312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.232312 (E_RNA) where: Base-Base interactions energy: -390.195 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.999 local terms energy: -196.038019 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -677.662360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.662360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.862360 (E_RNA) where: Base-Base interactions energy: -371.317 where: short stacking energy: -149.365 Base-Backbone interact. energy: 1.925 local terms energy: -189.470089 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -659.248058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.248058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.448058 (E_RNA) where: Base-Base interactions energy: -344.031 where: short stacking energy: -157.203 Base-Backbone interact. energy: -2.128 local terms energy: -194.289633 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1006.026437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.026437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.626437 (E_RNA) where: Base-Base interactions energy: -600.844 where: short stacking energy: -265.241 Base-Backbone interact. energy: 1.808 local terms energy: -284.590812 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -81.366 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -971.117263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.117263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.717263 (E_RNA) where: Base-Base interactions energy: -582.888 where: short stacking energy: -260.610 Base-Backbone interact. energy: -1.016 local terms energy: -264.812779 where: bonds (distance) C4'-P energy: -56.860 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -943.973976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.973976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.373976 (E_RNA) where: Base-Base interactions energy: -564.859 where: short stacking energy: -264.365 Base-Backbone interact. energy: -0.814 local terms energy: -257.701055 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -922.560097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.560097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.960097 (E_RNA) where: Base-Base interactions energy: -551.504 where: short stacking energy: -259.358 Base-Backbone interact. energy: -0.409 local terms energy: -250.047160 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -73.474 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -840.584793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.584793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.184793 (E_RNA) where: Base-Base interactions energy: -476.365 where: short stacking energy: -207.142 Base-Backbone interact. energy: -2.278 local terms energy: -239.541613 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -779.132523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.132523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.332523 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -209.257 Base-Backbone interact. energy: -0.333 local terms energy: -231.236001 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -56.028 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -782.660595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.660595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.060595 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -208.347 Base-Backbone interact. energy: -1.059 local terms energy: -222.426245 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -722.003253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.003253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203253 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -181.978 Base-Backbone interact. energy: -0.591 local terms energy: -202.284578 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -718.765249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.765249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.365249 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -182.670 Base-Backbone interact. energy: -0.489 local terms energy: -199.125160 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -694.820982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.820982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420982 (E_RNA) where: Base-Base interactions energy: -381.015 where: short stacking energy: -161.881 Base-Backbone interact. energy: 1.523 local terms energy: -192.928683 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1005.431862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.431862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.631862 (E_RNA) where: Base-Base interactions energy: -604.465 where: short stacking energy: -281.564 Base-Backbone interact. energy: -0.154 local terms energy: -282.013181 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -78.144 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -943.683449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.683449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.283449 (E_RNA) where: Base-Base interactions energy: -565.201 where: short stacking energy: -230.519 Base-Backbone interact. energy: -3.044 local terms energy: -253.038291 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -945.970166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.970166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.370166 (E_RNA) where: Base-Base interactions energy: -557.775 where: short stacking energy: -263.179 Base-Backbone interact. energy: 0.157 local terms energy: -267.752010 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -70.247 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -893.674128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.674128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.074128 (E_RNA) where: Base-Base interactions energy: -508.900 where: short stacking energy: -238.093 Base-Backbone interact. energy: -0.789 local terms energy: -263.385512 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -72.875 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -816.261885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.261885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.861885 (E_RNA) where: Base-Base interactions energy: -463.355 where: short stacking energy: -210.730 Base-Backbone interact. energy: -0.657 local terms energy: -229.850253 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -762.176192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.176192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.576192 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -202.197 Base-Backbone interact. energy: -1.254 local terms energy: -222.997569 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -761.562147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.562147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.962147 (E_RNA) where: Base-Base interactions energy: -425.473 where: short stacking energy: -205.720 Base-Backbone interact. energy: -0.567 local terms energy: -214.922752 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -730.037362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.037362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.637362 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -180.758 Base-Backbone interact. energy: -1.048 local terms energy: -210.799802 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -711.672682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.672682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.072682 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -177.434 Base-Backbone interact. energy: -1.748 local terms energy: -199.059808 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -712.044598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.044598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444598 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -181.280 Base-Backbone interact. energy: -1.291 local terms energy: -196.907931 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -995.998326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.998326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.598326 (E_RNA) where: Base-Base interactions energy: -595.463 where: short stacking energy: -273.437 Base-Backbone interact. energy: -0.765 local terms energy: -277.370643 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -80.262 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -955.938224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.938224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.538224 (E_RNA) where: Base-Base interactions energy: -553.210 where: short stacking energy: -260.830 Base-Backbone interact. energy: -0.872 local terms energy: -279.456407 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -79.898 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -946.663249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.663249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.863249 (E_RNA) where: Base-Base interactions energy: -569.217 where: short stacking energy: -249.685 Base-Backbone interact. energy: -0.277 local terms energy: -258.369406 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -71.633 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -895.420203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.420203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.820203 (E_RNA) where: Base-Base interactions energy: -516.651 where: short stacking energy: -240.909 Base-Backbone interact. energy: -0.959 local terms energy: -257.209322 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -77.469 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -850.561143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.561143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.161143 (E_RNA) where: Base-Base interactions energy: -491.033 where: short stacking energy: -230.108 Base-Backbone interact. energy: -1.041 local terms energy: -236.087489 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -777.688133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.688133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.688133 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -205.473 Base-Backbone interact. energy: -1.468 local terms energy: -228.082559 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -748.877560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.877560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.077560 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -203.786 Base-Backbone interact. energy: 1.107 local terms energy: -200.337011 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -724.364167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.364167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.764167 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -182.420 Base-Backbone interact. energy: -1.270 local terms energy: -212.424045 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -722.337509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.337509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.737509 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -188.403 Base-Backbone interact. energy: -0.171 local terms energy: -186.966197 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -683.683245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.683245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.283245 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -153.067 Base-Backbone interact. energy: -2.751 local terms energy: -189.027709 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -995.426130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.426130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.826130 (E_RNA) where: Base-Base interactions energy: -585.714 where: short stacking energy: -263.903 Base-Backbone interact. energy: 2.141 local terms energy: -291.253033 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -77.428 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -954.670301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.670301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.070301 (E_RNA) where: Base-Base interactions energy: -562.480 where: short stacking energy: -247.542 Base-Backbone interact. energy: -0.735 local terms energy: -270.855007 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -72.973 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -954.403383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.403383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.803383 (E_RNA) where: Base-Base interactions energy: -574.485 where: short stacking energy: -250.462 Base-Backbone interact. energy: -0.796 local terms energy: -258.522537 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -70.415 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -857.845898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.845898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.245898 (E_RNA) where: Base-Base interactions energy: -499.373 where: short stacking energy: -238.281 Base-Backbone interact. energy: -1.346 local terms energy: -236.526581 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -814.543615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.543615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.743615 (E_RNA) where: Base-Base interactions energy: -455.300 where: short stacking energy: -217.402 Base-Backbone interact. energy: 0.143 local terms energy: -240.586496 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -769.501675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.501675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.901675 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -195.458 Base-Backbone interact. energy: -0.967 local terms energy: -241.180130 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -759.285719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.285719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.885719 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -184.535 Base-Backbone interact. energy: 0.809 local terms energy: -214.018366 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -714.189112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.189112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189112 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -178.237 Base-Backbone interact. energy: -1.184 local terms energy: -194.811609 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -706.856785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.856785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.256785 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.532 local terms energy: -204.726094 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -697.227215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.227215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.227215 (E_RNA) where: Base-Base interactions energy: -388.117 where: short stacking energy: -172.783 Base-Backbone interact. energy: -1.180 local terms energy: -190.930338 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -991.819888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.819888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.419888 (E_RNA) where: Base-Base interactions energy: -595.604 where: short stacking energy: -272.340 Base-Backbone interact. energy: -0.235 local terms energy: -273.580066 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -82.478 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -975.370930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.370930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.570930 (E_RNA) where: Base-Base interactions energy: -579.525 where: short stacking energy: -272.509 Base-Backbone interact. energy: 0.575 local terms energy: -277.621599 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -959.422218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.422218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.822218 (E_RNA) where: Base-Base interactions energy: -590.895 where: short stacking energy: -255.790 Base-Backbone interact. energy: -1.871 local terms energy: -246.056413 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -871.325416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.325416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.925416 (E_RNA) where: Base-Base interactions energy: -498.661 where: short stacking energy: -222.031 Base-Backbone interact. energy: -1.301 local terms energy: -248.963661 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -821.113448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.113448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.513448 (E_RNA) where: Base-Base interactions energy: -465.022 where: short stacking energy: -209.644 Base-Backbone interact. energy: -0.873 local terms energy: -234.619117 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -765.574316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.574316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.974316 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -198.716 Base-Backbone interact. energy: 3.847 local terms energy: -230.473583 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -723.127222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.127222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.327222 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -181.732 Base-Backbone interact. energy: 0.383 local terms energy: -209.384438 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -730.685786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.685786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.885786 (E_RNA) where: Base-Base interactions energy: -401.122 where: short stacking energy: -172.923 Base-Backbone interact. energy: -3.075 local terms energy: -207.688127 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -710.115744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.115744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715744 (E_RNA) where: Base-Base interactions energy: -404.322 where: short stacking energy: -180.093 Base-Backbone interact. energy: -1.483 local terms energy: -181.910846 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -690.007857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.007857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.407857 (E_RNA) where: Base-Base interactions energy: -379.160 where: short stacking energy: -144.553 Base-Backbone interact. energy: -1.017 local terms energy: -189.230090 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1002.621725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.621725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.221725 (E_RNA) where: Base-Base interactions energy: -587.917 where: short stacking energy: -265.133 Base-Backbone interact. energy: -0.476 local terms energy: -291.829239 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -43.067 tors. eta vs tors. theta energy: -83.961 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -969.854961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.854961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.254961 (E_RNA) where: Base-Base interactions energy: -574.277 where: short stacking energy: -270.516 Base-Backbone interact. energy: -2.550 local terms energy: -272.427701 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -76.263 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -916.200401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.200401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.800401 (E_RNA) where: Base-Base interactions energy: -537.844 where: short stacking energy: -245.785 Base-Backbone interact. energy: -0.477 local terms energy: -255.479747 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -925.420176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.420176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.020176 (E_RNA) where: Base-Base interactions energy: -556.938 where: short stacking energy: -238.079 Base-Backbone interact. energy: -0.628 local terms energy: -245.454084 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -798.910594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.910594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.310594 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -225.240 Base-Backbone interact. energy: -0.113 local terms energy: -231.468668 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -61.257 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -813.333805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.333805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.933805 (E_RNA) where: Base-Base interactions energy: -453.684 where: short stacking energy: -207.570 Base-Backbone interact. energy: -0.677 local terms energy: -236.572236 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -746.627089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.627089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.827089 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -186.561 Base-Backbone interact. energy: 1.236 local terms energy: -224.769471 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -701.936781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.936781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136781 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -192.847 Base-Backbone interact. energy: -1.967 local terms energy: -189.957866 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -690.532136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.532136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.332136 (E_RNA) where: Base-Base interactions energy: -396.898 where: short stacking energy: -177.798 Base-Backbone interact. energy: 0.158 local terms energy: -178.592124 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -695.431487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.431487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831487 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -189.400 Base-Backbone interact. energy: 1.379 local terms energy: -172.651201 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -993.699399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.699399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.299400 (E_RNA) where: Base-Base interactions energy: -600.939 where: short stacking energy: -267.272 Base-Backbone interact. energy: -0.475 local terms energy: -269.885177 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -75.704 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -977.872624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.872624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.472624 (E_RNA) where: Base-Base interactions energy: -583.425 where: short stacking energy: -276.533 Base-Backbone interact. energy: 0.975 local terms energy: -273.022200 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -81.421 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -879.931135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.931135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.131135 (E_RNA) where: Base-Base interactions energy: -508.669 where: short stacking energy: -248.145 Base-Backbone interact. energy: -0.041 local terms energy: -252.420996 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -911.484319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.484319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.084319 (E_RNA) where: Base-Base interactions energy: -554.412 where: short stacking energy: -229.295 Base-Backbone interact. energy: 1.793 local terms energy: -236.465682 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -840.498798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.498798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.098798 (E_RNA) where: Base-Base interactions energy: -496.292 where: short stacking energy: -217.220 Base-Backbone interact. energy: -0.759 local terms energy: -221.047358 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -771.718702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.718702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.718702 (E_RNA) where: Base-Base interactions energy: -451.418 where: short stacking energy: -207.474 Base-Backbone interact. energy: 2.874 local terms energy: -206.174964 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -762.307834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.307834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.307834 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -188.361 Base-Backbone interact. energy: 0.141 local terms energy: -226.216266 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -735.540412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.540412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.340412 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -180.103 Base-Backbone interact. energy: -0.281 local terms energy: -214.847909 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -703.435344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.435344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.635344 (E_RNA) where: Base-Base interactions energy: -397.349 where: short stacking energy: -185.640 Base-Backbone interact. energy: -1.463 local terms energy: -185.822815 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -685.781096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.781096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381096 (E_RNA) where: Base-Base interactions energy: -373.754 where: short stacking energy: -162.921 Base-Backbone interact. energy: 2.761 local terms energy: -192.388994 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1004.808685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.808685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.408685 (E_RNA) where: Base-Base interactions energy: -596.802 where: short stacking energy: -269.319 Base-Backbone interact. energy: -0.386 local terms energy: -285.221303 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -975.110657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.110657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.710657 (E_RNA) where: Base-Base interactions energy: -578.052 where: short stacking energy: -260.800 Base-Backbone interact. energy: -0.095 local terms energy: -274.564003 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -78.745 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -957.214521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.214521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.614521 (E_RNA) where: Base-Base interactions energy: -600.307 where: short stacking energy: -253.629 Base-Backbone interact. energy: -2.299 local terms energy: -234.008215 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -877.564439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.564439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.164439 (E_RNA) where: Base-Base interactions energy: -519.894 where: short stacking energy: -242.267 Base-Backbone interact. energy: 0.349 local terms energy: -235.619163 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -873.251393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.251393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.451393 (E_RNA) where: Base-Base interactions energy: -525.306 where: short stacking energy: -240.412 Base-Backbone interact. energy: 1.352 local terms energy: -230.497231 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -808.512974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.512974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.112974 (E_RNA) where: Base-Base interactions energy: -462.419 where: short stacking energy: -209.225 Base-Backbone interact. energy: -0.851 local terms energy: -222.842996 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -734.561771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.561771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.161771 (E_RNA) where: Base-Base interactions energy: -395.817 where: short stacking energy: -183.688 Base-Backbone interact. energy: -1.593 local terms energy: -214.752661 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -732.846642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.846642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.446642 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -177.001 Base-Backbone interact. energy: -0.215 local terms energy: -220.426341 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -674.759711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.759711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.159711 (E_RNA) where: Base-Base interactions energy: -372.487 where: short stacking energy: -168.486 Base-Backbone interact. energy: 2.782 local terms energy: -184.455121 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -704.861299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.861299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461299 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.520 local terms energy: -187.779851 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1007.849896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.849896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.049896 (E_RNA) where: Base-Base interactions energy: -613.834 where: short stacking energy: -276.961 Base-Backbone interact. energy: -1.159 local terms energy: -274.057441 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -76.841 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -969.811215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.811215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.211216 (E_RNA) where: Base-Base interactions energy: -578.378 where: short stacking energy: -252.112 Base-Backbone interact. energy: -0.627 local terms energy: -270.206014 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -964.126867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.126867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.726867 (E_RNA) where: Base-Base interactions energy: -605.396 where: short stacking energy: -251.068 Base-Backbone interact. energy: -2.175 local terms energy: -234.156150 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -875.814853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.814853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.214853 (E_RNA) where: Base-Base interactions energy: -495.876 where: short stacking energy: -230.614 Base-Backbone interact. energy: -0.557 local terms energy: -258.782534 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -846.017761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.017761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.417761 (E_RNA) where: Base-Base interactions energy: -486.337 where: short stacking energy: -230.456 Base-Backbone interact. energy: 0.253 local terms energy: -239.333393 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -778.750017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.750017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.150017 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -185.768 Base-Backbone interact. energy: 0.016 local terms energy: -226.044617 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -750.459573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.459573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.859573 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -180.831 Base-Backbone interact. energy: -0.875 local terms energy: -219.730517 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -705.324575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.324575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.124575 (E_RNA) where: Base-Base interactions energy: -384.009 where: short stacking energy: -172.797 Base-Backbone interact. energy: 3.101 local terms energy: -209.215902 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -725.944429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.944429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.944429 (E_RNA) where: Base-Base interactions energy: -406.747 where: short stacking energy: -180.054 Base-Backbone interact. energy: -0.635 local terms energy: -201.562725 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -692.177041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.177041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177041 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -191.165 Base-Backbone interact. energy: -0.460 local terms energy: -182.775181 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -995.214979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.214979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.814979 (E_RNA) where: Base-Base interactions energy: -617.906 where: short stacking energy: -280.242 Base-Backbone interact. energy: -0.313 local terms energy: -254.595880 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -73.409 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -970.287172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.287172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.687172 (E_RNA) where: Base-Base interactions energy: -578.760 where: short stacking energy: -266.694 Base-Backbone interact. energy: 0.713 local terms energy: -271.639936 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -78.774 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -947.828885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.828885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.428885 (E_RNA) where: Base-Base interactions energy: -566.181 where: short stacking energy: -241.712 Base-Backbone interact. energy: -1.447 local terms energy: -257.800665 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -46.528 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -889.195768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.195768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.595768 (E_RNA) where: Base-Base interactions energy: -528.924 where: short stacking energy: -235.072 Base-Backbone interact. energy: -0.523 local terms energy: -239.148796 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -833.018152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.018152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.418152 (E_RNA) where: Base-Base interactions energy: -460.002 where: short stacking energy: -213.630 Base-Backbone interact. energy: -0.406 local terms energy: -252.010159 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -814.788558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.788558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.188558 (E_RNA) where: Base-Base interactions energy: -473.821 where: short stacking energy: -219.630 Base-Backbone interact. energy: -0.383 local terms energy: -219.983940 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -747.041126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.041126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.241126 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -207.734 Base-Backbone interact. energy: -0.027 local terms energy: -202.527471 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -724.795309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.795309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.195309 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -176.473 Base-Backbone interact. energy: 0.558 local terms energy: -213.620892 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -727.421396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.421396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.021396 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -184.288 Base-Backbone interact. energy: -0.779 local terms energy: -193.758255 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -693.683925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.683925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.683925 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.509 local terms energy: -187.287867 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1008.633992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.633992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.233992 (E_RNA) where: Base-Base interactions energy: -616.222 where: short stacking energy: -280.107 Base-Backbone interact. energy: 0.953 local terms energy: -270.964788 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -74.402 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -965.508175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.508175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.908175 (E_RNA) where: Base-Base interactions energy: -576.568 where: short stacking energy: -279.300 Base-Backbone interact. energy: -0.195 local terms energy: -268.144765 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -86.185 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -939.408302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.408302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.008302 (E_RNA) where: Base-Base interactions energy: -570.544 where: short stacking energy: -243.230 Base-Backbone interact. energy: -1.116 local terms energy: -245.349021 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -895.954594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.954594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.354594 (E_RNA) where: Base-Base interactions energy: -530.249 where: short stacking energy: -225.943 Base-Backbone interact. energy: -1.167 local terms energy: -243.938896 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -844.743683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.743683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.343683 (E_RNA) where: Base-Base interactions energy: -480.723 where: short stacking energy: -229.901 Base-Backbone interact. energy: -0.116 local terms energy: -241.504732 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -62.390 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -773.388044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.388044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.988044 (E_RNA) where: Base-Base interactions energy: -441.075 where: short stacking energy: -201.639 Base-Backbone interact. energy: 0.049 local terms energy: -209.962250 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -751.591656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.591656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.191656 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -194.443 Base-Backbone interact. energy: -0.305 local terms energy: -215.661547 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -722.215148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.215148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615148 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -187.015 Base-Backbone interact. energy: 5.903 local terms energy: -201.134518 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -700.291598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.291598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.691598 (E_RNA) where: Base-Base interactions energy: -402.531 where: short stacking energy: -189.385 Base-Backbone interact. energy: 4.980 local terms energy: -182.140520 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -679.137288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.137288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.937288 (E_RNA) where: Base-Base interactions energy: -384.123 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.001 local terms energy: -179.812938 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -982.373587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.373587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.973587 (E_RNA) where: Base-Base interactions energy: -579.006 where: short stacking energy: -270.645 Base-Backbone interact. energy: -0.068 local terms energy: -280.899396 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -79.676 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1002.694252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.694252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.294252 (E_RNA) where: Base-Base interactions energy: -612.311 where: short stacking energy: -285.182 Base-Backbone interact. energy: -0.524 local terms energy: -267.459293 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -75.941 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -921.999695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.999695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.599695 (E_RNA) where: Base-Base interactions energy: -546.205 where: short stacking energy: -243.888 Base-Backbone interact. energy: -1.911 local terms energy: -251.483513 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -939.936522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.936522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.336522 (E_RNA) where: Base-Base interactions energy: -566.311 where: short stacking energy: -249.395 Base-Backbone interact. energy: -2.862 local terms energy: -250.163374 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -858.592365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.592365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.792365 (E_RNA) where: Base-Base interactions energy: -494.238 where: short stacking energy: -236.825 Base-Backbone interact. energy: -0.982 local terms energy: -244.573049 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -59.855 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -779.811333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.811333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.611333 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -195.369 Base-Backbone interact. energy: -0.613 local terms energy: -232.710786 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -784.051666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.051666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.051666 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -198.578 Base-Backbone interact. energy: -1.426 local terms energy: -233.068041 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -714.800091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.800091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800091 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -180.867 Base-Backbone interact. energy: -0.334 local terms energy: -200.333538 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -698.529533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.529533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.929533 (E_RNA) where: Base-Base interactions energy: -387.783 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.227 local terms energy: -189.919400 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -681.403910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.403910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.003910 (E_RNA) where: Base-Base interactions energy: -376.979 where: short stacking energy: -157.545 Base-Backbone interact. energy: 2.197 local terms energy: -184.222267 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -992.361999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.361999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.961999 (E_RNA) where: Base-Base interactions energy: -591.832 where: short stacking energy: -275.315 Base-Backbone interact. energy: -0.532 local terms energy: -277.598142 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -974.062725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.062725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.662725 (E_RNA) where: Base-Base interactions energy: -568.614 where: short stacking energy: -253.398 Base-Backbone interact. energy: -0.740 local terms energy: -282.308612 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -73.302 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -908.172281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.172281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.572281 (E_RNA) where: Base-Base interactions energy: -544.167 where: short stacking energy: -239.146 Base-Backbone interact. energy: -0.801 local terms energy: -242.604104 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -907.484877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.484877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.084877 (E_RNA) where: Base-Base interactions energy: -551.360 where: short stacking energy: -233.486 Base-Backbone interact. energy: 0.571 local terms energy: -234.295647 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -838.791320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.791320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.191320 (E_RNA) where: Base-Base interactions energy: -483.637 where: short stacking energy: -230.574 Base-Backbone interact. energy: -0.776 local terms energy: -233.777586 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -769.754769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.754769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.754769 (E_RNA) where: Base-Base interactions energy: -443.395 where: short stacking energy: -211.579 Base-Backbone interact. energy: -0.875 local terms energy: -208.485405 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -757.210410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.210410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.810410 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.893 local terms energy: -223.520552 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -731.565932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.565932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.165932 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -177.256 Base-Backbone interact. energy: 0.977 local terms energy: -197.176248 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -721.223832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.223832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423832 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -186.712 Base-Backbone interact. energy: 0.689 local terms energy: -198.511506 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -654.515387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.515387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.315387 (E_RNA) where: Base-Base interactions energy: -356.528 where: short stacking energy: -146.664 Base-Backbone interact. energy: -1.119 local terms energy: -181.667884 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -973.873157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.873157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.473157 (E_RNA) where: Base-Base interactions energy: -575.474 where: short stacking energy: -257.052 Base-Backbone interact. energy: -0.232 local terms energy: -275.766943 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -978.891642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.891642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.491642 (E_RNA) where: Base-Base interactions energy: -596.259 where: short stacking energy: -261.851 Base-Backbone interact. energy: 3.083 local terms energy: -263.315316 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -77.967 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -908.536301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.536301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.936301 (E_RNA) where: Base-Base interactions energy: -557.374 where: short stacking energy: -248.885 Base-Backbone interact. energy: -0.390 local terms energy: -230.171903 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -904.603008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.603008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.603008 (E_RNA) where: Base-Base interactions energy: -534.575 where: short stacking energy: -264.654 Base-Backbone interact. energy: -0.194 local terms energy: -252.834142 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -794.142671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.142671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.742671 (E_RNA) where: Base-Base interactions energy: -456.656 where: short stacking energy: -223.721 Base-Backbone interact. energy: -0.461 local terms energy: -214.626228 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -816.267627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.267627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.867627 (E_RNA) where: Base-Base interactions energy: -475.600 where: short stacking energy: -223.704 Base-Backbone interact. energy: -0.495 local terms energy: -217.772957 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -732.506592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.506592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.506592 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -193.217 Base-Backbone interact. energy: -1.691 local terms energy: -216.999423 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -740.128934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.128934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.328934 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -186.909 Base-Backbone interact. energy: -0.533 local terms energy: -201.818163 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -697.322968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.322968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122968 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -183.533 Base-Backbone interact. energy: 2.025 local terms energy: -190.083759 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -718.085692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.085692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485692 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -170.068 Base-Backbone interact. energy: -1.247 local terms energy: -184.626575 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -989.773043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.773043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.173043 (E_RNA) where: Base-Base interactions energy: -581.994 where: short stacking energy: -259.269 Base-Backbone interact. energy: -0.083 local terms energy: -287.096112 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -75.942 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -988.520321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.520321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.920321 (E_RNA) where: Base-Base interactions energy: -604.795 where: short stacking energy: -272.255 Base-Backbone interact. energy: -0.179 local terms energy: -262.946520 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -938.519001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.519001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.119001 (E_RNA) where: Base-Base interactions energy: -575.875 where: short stacking energy: -239.575 Base-Backbone interact. energy: -0.283 local terms energy: -239.961517 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -872.399822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.399822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.999822 (E_RNA) where: Base-Base interactions energy: -492.639 where: short stacking energy: -232.516 Base-Backbone interact. energy: 0.383 local terms energy: -257.743678 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -822.721244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.721244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.921244 (E_RNA) where: Base-Base interactions energy: -461.048 where: short stacking energy: -224.933 Base-Backbone interact. energy: -1.016 local terms energy: -241.856477 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -796.486323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.486323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.886323 (E_RNA) where: Base-Base interactions energy: -447.306 where: short stacking energy: -208.250 Base-Backbone interact. energy: -0.087 local terms energy: -228.492580 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -53.602 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -716.558224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.558224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.558224 (E_RNA) where: Base-Base interactions energy: -395.192 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.537 local terms energy: -203.829181 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -721.344528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.344528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.744528 (E_RNA) where: Base-Base interactions energy: -377.045 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.729 local terms energy: -222.970453 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -713.495553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.495553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895553 (E_RNA) where: Base-Base interactions energy: -412.670 where: short stacking energy: -189.776 Base-Backbone interact. energy: 2.053 local terms energy: -182.278509 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -693.338812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.338812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738812 (E_RNA) where: Base-Base interactions energy: -376.314 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.034 local terms energy: -196.390993 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1010.652919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.652919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.252919 (E_RNA) where: Base-Base interactions energy: -613.074 where: short stacking energy: -273.924 Base-Backbone interact. energy: -0.978 local terms energy: -274.201088 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -80.175 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -991.721939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.721939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.321939 (E_RNA) where: Base-Base interactions energy: -595.860 where: short stacking energy: -275.555 Base-Backbone interact. energy: -0.757 local terms energy: -272.705070 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -963.492902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.492902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.892902 (E_RNA) where: Base-Base interactions energy: -584.940 where: short stacking energy: -249.025 Base-Backbone interact. energy: -2.247 local terms energy: -255.706199 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -874.584223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.584223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.984223 (E_RNA) where: Base-Base interactions energy: -501.580 where: short stacking energy: -225.758 Base-Backbone interact. energy: 2.866 local terms energy: -255.270267 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -65.670 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -813.167966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.167966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.767966 (E_RNA) where: Base-Base interactions energy: -444.911 where: short stacking energy: -213.936 Base-Backbone interact. energy: -0.414 local terms energy: -245.443508 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -778.829237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.829237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.429237 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -206.808 Base-Backbone interact. energy: -1.144 local terms energy: -222.304019 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -777.078870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.078870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.678870 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -196.354 Base-Backbone interact. energy: -0.550 local terms energy: -219.521465 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -708.605813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.605813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.805813 (E_RNA) where: Base-Base interactions energy: -387.585 where: short stacking energy: -156.432 Base-Backbone interact. energy: 2.092 local terms energy: -204.312809 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -716.536680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.536680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.136680 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -172.656 Base-Backbone interact. energy: 0.141 local terms energy: -198.013910 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -689.787795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.787795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787795 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -173.827 Base-Backbone interact. energy: 0.252 local terms energy: -184.411068 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -997.931449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.931449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.131449 (E_RNA) where: Base-Base interactions energy: -584.589 where: short stacking energy: -262.366 Base-Backbone interact. energy: -1.944 local terms energy: -292.598464 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -80.337 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -974.293464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.293464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.693464 (E_RNA) where: Base-Base interactions energy: -596.840 where: short stacking energy: -262.450 Base-Backbone interact. energy: -0.618 local terms energy: -256.234872 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -61.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -970.356969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.356969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.756969 (E_RNA) where: Base-Base interactions energy: -580.255 where: short stacking energy: -267.926 Base-Backbone interact. energy: -1.253 local terms energy: -268.249113 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -77.229 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -830.142155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.142155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.742155 (E_RNA) where: Base-Base interactions energy: -470.337 where: short stacking energy: -228.119 Base-Backbone interact. energy: 0.604 local terms energy: -238.009938 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -812.407346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.407346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.807346 (E_RNA) where: Base-Base interactions energy: -461.418 where: short stacking energy: -210.622 Base-Backbone interact. energy: 0.912 local terms energy: -231.300682 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -770.673576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.673576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.873576 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -216.796 Base-Backbone interact. energy: 0.775 local terms energy: -221.293866 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -739.991972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.991972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.391972 (E_RNA) where: Base-Base interactions energy: -413.061 where: short stacking energy: -192.791 Base-Backbone interact. energy: 0.274 local terms energy: -206.605625 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -733.342485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.342485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.542485 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -180.191 Base-Backbone interact. energy: -0.090 local terms energy: -220.994178 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -706.200005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.200005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800005 (E_RNA) where: Base-Base interactions energy: -376.282 where: short stacking energy: -182.659 Base-Backbone interact. energy: 1.819 local terms energy: -209.336795 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -680.246411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.246411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.046411 (E_RNA) where: Base-Base interactions energy: -379.941 where: short stacking energy: -174.728 Base-Backbone interact. energy: -0.716 local terms energy: -184.388670 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1000.461182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.461182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.061182 (E_RNA) where: Base-Base interactions energy: -604.807 where: short stacking energy: -267.227 Base-Backbone interact. energy: -1.808 local terms energy: -271.445751 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -973.747537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.747537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.347537 (E_RNA) where: Base-Base interactions energy: -585.062 where: short stacking energy: -270.759 Base-Backbone interact. energy: -0.914 local terms energy: -265.371538 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -956.302760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.302760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.902760 (E_RNA) where: Base-Base interactions energy: -574.436 where: short stacking energy: -251.945 Base-Backbone interact. energy: 1.634 local terms energy: -261.101425 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -864.120218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.120218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.720218 (E_RNA) where: Base-Base interactions energy: -488.615 where: short stacking energy: -244.230 Base-Backbone interact. energy: 0.496 local terms energy: -253.601317 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -72.042 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -851.211018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.211018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.611018 (E_RNA) where: Base-Base interactions energy: -492.971 where: short stacking energy: -223.716 Base-Backbone interact. energy: -0.887 local terms energy: -236.752805 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -786.273038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.273038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.873038 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -204.543 Base-Backbone interact. energy: -0.107 local terms energy: -223.864581 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -748.462170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.462170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.862170 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -193.269 Base-Backbone interact. energy: 0.266 local terms energy: -226.979620 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -716.218161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.218161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618161 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -190.993 Base-Backbone interact. energy: 0.154 local terms energy: -194.693196 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -684.749599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.749599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.749599 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -168.417 Base-Backbone interact. energy: 4.667 local terms energy: -178.350475 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -669.969479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.969479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569479 (E_RNA) where: Base-Base interactions energy: -351.375 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.495 local terms energy: -195.699473 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1006.035058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.035058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.435058 (E_RNA) where: Base-Base interactions energy: -614.004 where: short stacking energy: -265.236 Base-Backbone interact. energy: -4.211 local terms energy: -267.219599 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -963.304614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.304614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.704614 (E_RNA) where: Base-Base interactions energy: -565.894 where: short stacking energy: -268.542 Base-Backbone interact. energy: -1.208 local terms energy: -275.602869 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -78.565 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -979.642041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.642041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.042041 (E_RNA) where: Base-Base interactions energy: -595.521 where: short stacking energy: -269.240 Base-Backbone interact. energy: -1.194 local terms energy: -262.327121 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -75.124 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -842.998796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.998796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.198796 (E_RNA) where: Base-Base interactions energy: -467.232 where: short stacking energy: -221.174 Base-Backbone interact. energy: -0.509 local terms energy: -256.458421 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -801.949892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.949892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.349892 (E_RNA) where: Base-Base interactions energy: -446.213 where: short stacking energy: -219.045 Base-Backbone interact. energy: -1.015 local terms energy: -234.121732 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -769.966711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.966711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.966711 (E_RNA) where: Base-Base interactions energy: -437.607 where: short stacking energy: -205.458 Base-Backbone interact. energy: -0.994 local terms energy: -214.365886 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -731.957808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.957808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.157808 (E_RNA) where: Base-Base interactions energy: -395.926 where: short stacking energy: -173.162 Base-Backbone interact. energy: -1.152 local terms energy: -216.079345 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -745.579748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.579748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.779748 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -191.969 Base-Backbone interact. energy: -0.306 local terms energy: -216.946285 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -710.351599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.351599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551599 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -198.957 Base-Backbone interact. energy: -0.156 local terms energy: -169.094715 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -682.231521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.231521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631521 (E_RNA) where: Base-Base interactions energy: -365.123 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.186 local terms energy: -196.322800 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1025.208900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.208900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.408900 (E_RNA) where: Base-Base interactions energy: -642.488 where: short stacking energy: -280.212 Base-Backbone interact. energy: -2.824 local terms energy: -261.096762 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -47.051 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -973.428653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.428653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.628653 (E_RNA) where: Base-Base interactions energy: -585.047 where: short stacking energy: -263.299 Base-Backbone interact. energy: 0.189 local terms energy: -269.770761 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -76.697 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -962.429351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.429351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.829351 (E_RNA) where: Base-Base interactions energy: -568.256 where: short stacking energy: -255.674 Base-Backbone interact. energy: -1.253 local terms energy: -272.320442 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -73.892 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -883.678980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.678980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.278980 (E_RNA) where: Base-Base interactions energy: -515.569 where: short stacking energy: -253.250 Base-Backbone interact. energy: 0.659 local terms energy: -246.368619 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -829.781546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.781546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.181546 (E_RNA) where: Base-Base interactions energy: -472.359 where: short stacking energy: -218.927 Base-Backbone interact. energy: -0.584 local terms energy: -236.238043 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -760.357860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.357860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.557860 (E_RNA) where: Base-Base interactions energy: -421.469 where: short stacking energy: -187.982 Base-Backbone interact. energy: 0.746 local terms energy: -220.835044 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -716.033509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.033509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433509 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -194.762 Base-Backbone interact. energy: -0.372 local terms energy: -199.117538 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -737.808045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.808045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.208045 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -193.955 Base-Backbone interact. energy: -0.397 local terms energy: -196.478055 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -712.804668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.804668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.004668 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -183.977 Base-Backbone interact. energy: -0.226 local terms energy: -197.596134 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -672.762561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.762561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962561 (E_RNA) where: Base-Base interactions energy: -359.271 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.725 local terms energy: -193.966096 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1020.152503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.152503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.352503 (E_RNA) where: Base-Base interactions energy: -635.270 where: short stacking energy: -275.597 Base-Backbone interact. energy: -2.101 local terms energy: -263.981092 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -64.055 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -976.571025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.571025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.971025 (E_RNA) where: Base-Base interactions energy: -590.629 where: short stacking energy: -256.819 Base-Backbone interact. energy: -0.649 local terms energy: -264.693178 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -74.851 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -975.005178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.005178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.605178 (E_RNA) where: Base-Base interactions energy: -595.570 where: short stacking energy: -280.324 Base-Backbone interact. energy: -1.374 local terms energy: -255.661675 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -71.931 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -870.648730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.648730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.248730 (E_RNA) where: Base-Base interactions energy: -504.039 where: short stacking energy: -236.251 Base-Backbone interact. energy: -1.575 local terms energy: -242.635113 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -827.174129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.174129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.774129 (E_RNA) where: Base-Base interactions energy: -471.723 where: short stacking energy: -225.624 Base-Backbone interact. energy: 0.657 local terms energy: -233.708606 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -775.204527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.204527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.604527 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -197.649 Base-Backbone interact. energy: -1.206 local terms energy: -225.377807 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -764.105967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.105967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.705967 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -206.300 Base-Backbone interact. energy: -0.837 local terms energy: -210.417625 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -734.261961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.261961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.261961 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -173.341 Base-Backbone interact. energy: 0.623 local terms energy: -210.937025 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -700.376080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.376080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776080 (E_RNA) where: Base-Base interactions energy: -406.853 where: short stacking energy: -178.568 Base-Backbone interact. energy: 2.193 local terms energy: -175.115652 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -690.991601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.991601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.591601 (E_RNA) where: Base-Base interactions energy: -376.111 where: short stacking energy: -161.127 Base-Backbone interact. energy: 0.445 local terms energy: -201.926147 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1014.686195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.686195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.286195 (E_RNA) where: Base-Base interactions energy: -634.441 where: short stacking energy: -281.829 Base-Backbone interact. energy: -3.091 local terms energy: -254.754179 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -983.116912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.116912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.316912 (E_RNA) where: Base-Base interactions energy: -588.979 where: short stacking energy: -253.107 Base-Backbone interact. energy: -0.934 local terms energy: -274.403623 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -71.246 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -971.393455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.393455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.793455 (E_RNA) where: Base-Base interactions energy: -584.341 where: short stacking energy: -276.148 Base-Backbone interact. energy: -0.741 local terms energy: -265.711918 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -77.708 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -889.050693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.050693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.450693 (E_RNA) where: Base-Base interactions energy: -516.109 where: short stacking energy: -242.295 Base-Backbone interact. energy: -1.640 local terms energy: -250.701733 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -801.593068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.593068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.193068 (E_RNA) where: Base-Base interactions energy: -452.751 where: short stacking energy: -221.099 Base-Backbone interact. energy: -0.265 local terms energy: -226.176349 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -792.354802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.354802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.954802 (E_RNA) where: Base-Base interactions energy: -448.080 where: short stacking energy: -197.639 Base-Backbone interact. energy: 0.992 local terms energy: -222.867435 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -749.791688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.791688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.991688 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -185.711 Base-Backbone interact. energy: -0.661 local terms energy: -216.069476 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -726.323937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.323937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.523937 (E_RNA) where: Base-Base interactions energy: -404.085 where: short stacking energy: -183.766 Base-Backbone interact. energy: 0.096 local terms energy: -203.535397 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -702.959934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.959934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.359934 (E_RNA) where: Base-Base interactions energy: -399.437 where: short stacking energy: -172.091 Base-Backbone interact. energy: -2.874 local terms energy: -180.049603 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -680.905105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.905105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.305105 (E_RNA) where: Base-Base interactions energy: -385.845 where: short stacking energy: -163.724 Base-Backbone interact. energy: -1.298 local terms energy: -173.162611 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1010.404508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.404508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.804508 (E_RNA) where: Base-Base interactions energy: -619.976 where: short stacking energy: -264.497 Base-Backbone interact. energy: -3.836 local terms energy: -265.992128 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -58.594 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1001.516328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.516328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.116328 (E_RNA) where: Base-Base interactions energy: -593.992 where: short stacking energy: -275.026 Base-Backbone interact. energy: -0.023 local terms energy: -285.101791 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -83.589 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -995.906909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.906909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.506909 (E_RNA) where: Base-Base interactions energy: -596.882 where: short stacking energy: -263.802 Base-Backbone interact. energy: 0.459 local terms energy: -277.084341 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -77.350 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -864.350416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.350416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.950416 (E_RNA) where: Base-Base interactions energy: -503.659 where: short stacking energy: -223.052 Base-Backbone interact. energy: 0.101 local terms energy: -238.392918 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -800.330330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.330330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.730330 (E_RNA) where: Base-Base interactions energy: -457.218 where: short stacking energy: -208.818 Base-Backbone interact. energy: -1.018 local terms energy: -221.494356 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -762.076690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.076690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.676690 (E_RNA) where: Base-Base interactions energy: -412.944 where: short stacking energy: -169.331 Base-Backbone interact. energy: -1.465 local terms energy: -225.267743 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -741.476588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.476588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.676588 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -190.280 Base-Backbone interact. energy: -2.557 local terms energy: -206.581479 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -742.183801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.183801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.783801 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -184.556 Base-Backbone interact. energy: 0.806 local terms energy: -223.466632 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -692.773002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.773002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173002 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -177.582 Base-Backbone interact. energy: 3.591 local terms energy: -189.193114 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -678.799384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.799384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.399384 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.755 local terms energy: -168.637576 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1026.807742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.807742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.207742 (E_RNA) where: Base-Base interactions energy: -603.381 where: short stacking energy: -291.251 Base-Backbone interact. energy: -0.917 local terms energy: -301.910272 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -83.776 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -993.454325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.454325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.654325 (E_RNA) where: Base-Base interactions energy: -620.188 where: short stacking energy: -271.917 Base-Backbone interact. energy: -0.138 local terms energy: -254.328316 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -965.633579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.633579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.233579 (E_RNA) where: Base-Base interactions energy: -590.278 where: short stacking energy: -273.186 Base-Backbone interact. energy: 0.819 local terms energy: -253.774796 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -76.000 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -891.827703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.827703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.427703 (E_RNA) where: Base-Base interactions energy: -513.249 where: short stacking energy: -252.395 Base-Backbone interact. energy: 0.455 local terms energy: -256.633894 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -74.926 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -822.148721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.148721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.548721 (E_RNA) where: Base-Base interactions energy: -454.173 where: short stacking energy: -217.231 Base-Backbone interact. energy: -1.033 local terms energy: -246.342185 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -778.522282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.522282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.922282 (E_RNA) where: Base-Base interactions energy: -448.308 where: short stacking energy: -232.935 Base-Backbone interact. energy: -0.960 local terms energy: -208.653743 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -745.162554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.162554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.762554 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -186.522 Base-Backbone interact. energy: -0.966 local terms energy: -215.799649 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -731.279653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.279653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.479653 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -203.518 Base-Backbone interact. energy: -0.725 local terms energy: -201.304978 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -678.001121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.001121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.001121 (E_RNA) where: Base-Base interactions energy: -384.466 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.738 local terms energy: -175.796946 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -670.693646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.693646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493646 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -152.014 Base-Backbone interact. energy: -1.183 local terms energy: -189.109510 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1014.563706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.563706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.963706 (E_RNA) where: Base-Base interactions energy: -615.199 where: short stacking energy: -283.945 Base-Backbone interact. energy: 0.595 local terms energy: -279.360094 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -80.915 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1001.264683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.264683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.664683 (E_RNA) where: Base-Base interactions energy: -612.588 where: short stacking energy: -283.381 Base-Backbone interact. energy: 0.947 local terms energy: -269.024103 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -81.005 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -973.623484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.623484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.223484 (E_RNA) where: Base-Base interactions energy: -615.248 where: short stacking energy: -262.602 Base-Backbone interact. energy: 0.561 local terms energy: -236.537035 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -884.306421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.306421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.506421 (E_RNA) where: Base-Base interactions energy: -531.388 where: short stacking energy: -247.930 Base-Backbone interact. energy: 0.717 local terms energy: -234.836084 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -791.682372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.682372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.282372 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -212.882 Base-Backbone interact. energy: -0.047 local terms energy: -226.672436 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -772.805532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.805532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.405532 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -193.843 Base-Backbone interact. energy: -1.181 local terms energy: -224.009769 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -738.846294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.846294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.246294 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -191.710 Base-Backbone interact. energy: -1.651 local terms energy: -197.750619 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -713.474118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.474118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074118 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -181.988 Base-Backbone interact. energy: -2.953 local terms energy: -195.628127 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -695.514421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.514421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.114421 (E_RNA) where: Base-Base interactions energy: -390.635 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.538 local terms energy: -181.941490 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -695.512194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.512194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512194 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.177 local terms energy: -202.082407 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1010.322329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.322329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.922329 (E_RNA) where: Base-Base interactions energy: -611.009 where: short stacking energy: -279.003 Base-Backbone interact. energy: -1.773 local terms energy: -275.139732 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -78.142 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1003.581698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.581698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.981698 (E_RNA) where: Base-Base interactions energy: -593.543 where: short stacking energy: -268.665 Base-Backbone interact. energy: -0.117 local terms energy: -289.322009 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -83.651 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -968.094020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.094020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.694020 (E_RNA) where: Base-Base interactions energy: -594.703 where: short stacking energy: -250.670 Base-Backbone interact. energy: -2.161 local terms energy: -248.829361 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -901.444342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.444342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.044342 (E_RNA) where: Base-Base interactions energy: -512.592 where: short stacking energy: -244.464 Base-Backbone interact. energy: -0.978 local terms energy: -265.474221 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -814.890693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.890693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.090693 (E_RNA) where: Base-Base interactions energy: -458.545 where: short stacking energy: -217.659 Base-Backbone interact. energy: -1.285 local terms energy: -236.260757 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -809.624014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.624014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.624014 (E_RNA) where: Base-Base interactions energy: -447.044 where: short stacking energy: -203.146 Base-Backbone interact. energy: -0.592 local terms energy: -244.988709 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -734.685349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.685349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.885349 (E_RNA) where: Base-Base interactions energy: -387.096 where: short stacking energy: -180.711 Base-Backbone interact. energy: -0.802 local terms energy: -227.986852 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -696.873975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.873975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073975 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -166.366 Base-Backbone interact. energy: -1.495 local terms energy: -187.190115 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -700.914614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.914614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314614 (E_RNA) where: Base-Base interactions energy: -385.419 where: short stacking energy: -177.078 Base-Backbone interact. energy: -0.594 local terms energy: -194.302607 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -681.056183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.056183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.256183 (E_RNA) where: Base-Base interactions energy: -374.012 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.389 local terms energy: -187.854626 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1008.389174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.389174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.989174 (E_RNA) where: Base-Base interactions energy: -590.536 where: short stacking energy: -276.750 Base-Backbone interact. energy: -0.384 local terms energy: -295.069276 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -83.589 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1008.193062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.193062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.793062 (E_RNA) where: Base-Base interactions energy: -599.344 where: short stacking energy: -284.154 Base-Backbone interact. energy: -0.823 local terms energy: -285.625885 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -80.823 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -958.757278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.757278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.157278 (E_RNA) where: Base-Base interactions energy: -595.474 where: short stacking energy: -250.418 Base-Backbone interact. energy: -1.850 local terms energy: -240.833787 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -863.350436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.350436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.350436 (E_RNA) where: Base-Base interactions energy: -491.018 where: short stacking energy: -229.924 Base-Backbone interact. energy: -0.637 local terms energy: -254.694917 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -811.198046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.198046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.398046 (E_RNA) where: Base-Base interactions energy: -482.831 where: short stacking energy: -213.769 Base-Backbone interact. energy: -1.838 local terms energy: -207.729129 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -798.945243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.945243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.145243 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -216.162 Base-Backbone interact. energy: -0.592 local terms energy: -243.650886 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -725.879927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.879927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279927 (E_RNA) where: Base-Base interactions energy: -405.207 where: short stacking energy: -184.784 Base-Backbone interact. energy: -0.747 local terms energy: -199.326389 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -708.586150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.586150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986150 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.970 local terms energy: -204.088447 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -682.855656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.855656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.255656 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.491 local terms energy: -186.040058 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -685.347441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.347441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.547441 (E_RNA) where: Base-Base interactions energy: -362.005 where: short stacking energy: -137.165 Base-Backbone interact. energy: 0.232 local terms energy: -204.775095 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1005.940746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.940746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.340746 (E_RNA) where: Base-Base interactions energy: -603.628 where: short stacking energy: -281.558 Base-Backbone interact. energy: -0.581 local terms energy: -281.131886 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -82.155 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -997.365976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.365976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.565976 (E_RNA) where: Base-Base interactions energy: -603.324 where: short stacking energy: -289.610 Base-Backbone interact. energy: -0.184 local terms energy: -275.057968 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -79.794 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -956.772283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.772283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.372283 (E_RNA) where: Base-Base interactions energy: -588.612 where: short stacking energy: -256.394 Base-Backbone interact. energy: -3.461 local terms energy: -242.299383 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -843.523851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.523851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.123851 (E_RNA) where: Base-Base interactions energy: -496.315 where: short stacking energy: -230.154 Base-Backbone interact. energy: 1.645 local terms energy: -226.453254 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -840.091013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.091013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.491013 (E_RNA) where: Base-Base interactions energy: -482.146 where: short stacking energy: -214.579 Base-Backbone interact. energy: -1.401 local terms energy: -235.943969 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -793.716992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.716992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.116992 (E_RNA) where: Base-Base interactions energy: -432.332 where: short stacking energy: -196.122 Base-Backbone interact. energy: -0.446 local terms energy: -240.338583 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -740.293801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.293801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.693801 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -187.331 Base-Backbone interact. energy: -0.260 local terms energy: -202.627533 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -725.943997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.943997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.743997 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -179.697 Base-Backbone interact. energy: 3.349 local terms energy: -201.827070 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -699.870931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.870931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.470931 (E_RNA) where: Base-Base interactions energy: -393.181 where: short stacking energy: -184.116 Base-Backbone interact. energy: -0.883 local terms energy: -183.407693 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -669.390008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.390008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.590008 (E_RNA) where: Base-Base interactions energy: -349.448 where: short stacking energy: -149.785 Base-Backbone interact. energy: 1.939 local terms energy: -203.080325 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1005.827486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.827486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.427486 (E_RNA) where: Base-Base interactions energy: -606.977 where: short stacking energy: -281.564 Base-Backbone interact. energy: -0.773 local terms energy: -275.678237 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -967.964435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.964435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.564435 (E_RNA) where: Base-Base interactions energy: -583.325 where: short stacking energy: -261.215 Base-Backbone interact. energy: -4.669 local terms energy: -257.570712 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -984.769877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.769877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.369877 (E_RNA) where: Base-Base interactions energy: -584.102 where: short stacking energy: -275.930 Base-Backbone interact. energy: -0.568 local terms energy: -277.700785 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -79.628 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -879.319751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.319751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.719751 (E_RNA) where: Base-Base interactions energy: -532.774 where: short stacking energy: -227.669 Base-Backbone interact. energy: -1.906 local terms energy: -224.039416 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -58.600 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -840.426627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.426627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.026627 (E_RNA) where: Base-Base interactions energy: -478.833 where: short stacking energy: -218.979 Base-Backbone interact. energy: -1.007 local terms energy: -238.186237 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -797.208373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.208373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.208373 (E_RNA) where: Base-Base interactions energy: -451.480 where: short stacking energy: -205.359 Base-Backbone interact. energy: 0.874 local terms energy: -229.602412 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -774.293525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.293525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.693525 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -213.461 Base-Backbone interact. energy: -0.725 local terms energy: -216.666320 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -721.047107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.047107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.647107 (E_RNA) where: Base-Base interactions energy: -399.067 where: short stacking energy: -176.975 Base-Backbone interact. energy: -0.670 local terms energy: -198.910310 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -694.913517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.913517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313517 (E_RNA) where: Base-Base interactions energy: -384.847 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.285 local terms energy: -189.181519 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -669.933724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.933724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.133724 (E_RNA) where: Base-Base interactions energy: -364.005 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.839 local terms energy: -186.290030 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1026.922882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.922882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.522882 (E_RNA) where: Base-Base interactions energy: -617.456 where: short stacking energy: -288.696 Base-Backbone interact. energy: 0.835 local terms energy: -287.901687 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -78.846 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -986.882397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.882397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.482397 (E_RNA) where: Base-Base interactions energy: -608.146 where: short stacking energy: -266.111 Base-Backbone interact. energy: -1.817 local terms energy: -254.519853 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -69.014 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -971.545161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.545161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.945161 (E_RNA) where: Base-Base interactions energy: -584.474 where: short stacking energy: -271.408 Base-Backbone interact. energy: -1.325 local terms energy: -265.145684 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -921.433127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.433127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.033127 (E_RNA) where: Base-Base interactions energy: -556.259 where: short stacking energy: -241.406 Base-Backbone interact. energy: -0.990 local terms energy: -241.783629 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -822.224042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.224042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.624042 (E_RNA) where: Base-Base interactions energy: -468.189 where: short stacking energy: -213.359 Base-Backbone interact. energy: -1.309 local terms energy: -232.126196 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -866.535624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.535624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.735624 (E_RNA) where: Base-Base interactions energy: -498.018 where: short stacking energy: -216.399 Base-Backbone interact. energy: -1.964 local terms energy: -247.753815 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -73.856 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -758.248322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.248322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.048322 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -213.283 Base-Backbone interact. energy: -0.861 local terms energy: -209.931690 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -741.335938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.335938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.735938 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -188.043 Base-Backbone interact. energy: 2.497 local terms energy: -213.470413 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -736.226645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.226645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.626645 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -180.672 Base-Backbone interact. energy: 1.618 local terms energy: -191.013078 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -682.816826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.816826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616826 (E_RNA) where: Base-Base interactions energy: -372.772 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.984 local terms energy: -193.860534 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1009.663764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.663764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.263764 (E_RNA) where: Base-Base interactions energy: -616.558 where: short stacking energy: -280.688 Base-Backbone interact. energy: -0.156 local terms energy: -270.550411 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -981.621875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.621875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.221875 (E_RNA) where: Base-Base interactions energy: -578.514 where: short stacking energy: -279.874 Base-Backbone interact. energy: -0.528 local terms energy: -280.180348 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -79.485 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -970.550262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.550262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.150262 (E_RNA) where: Base-Base interactions energy: -590.911 where: short stacking energy: -249.859 Base-Backbone interact. energy: -3.497 local terms energy: -253.742370 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -63.306 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -890.652145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.652145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.052145 (E_RNA) where: Base-Base interactions energy: -527.091 where: short stacking energy: -235.257 Base-Backbone interact. energy: -0.314 local terms energy: -242.647281 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -882.700573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.700573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.700573 (E_RNA) where: Base-Base interactions energy: -545.040 where: short stacking energy: -246.529 Base-Backbone interact. energy: -0.409 local terms energy: -220.250965 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -857.776455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.776455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.376455 (E_RNA) where: Base-Base interactions energy: -477.893 where: short stacking energy: -208.207 Base-Backbone interact. energy: -1.317 local terms energy: -256.166384 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -754.385829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.385829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.585829 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -200.090 Base-Backbone interact. energy: -1.660 local terms energy: -220.870257 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -723.877258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.877258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.277258 (E_RNA) where: Base-Base interactions energy: -397.054 where: short stacking energy: -170.786 Base-Backbone interact. energy: -1.887 local terms energy: -204.336223 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -720.937842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.937842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.537842 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -193.790 Base-Backbone interact. energy: 3.307 local terms energy: -193.721959 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -695.475484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.475484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075484 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -171.004 Base-Backbone interact. energy: -1.250 local terms energy: -185.209596 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1021.633161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.633161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.233161 (E_RNA) where: Base-Base interactions energy: -618.405 where: short stacking energy: -283.819 Base-Backbone interact. energy: -1.114 local terms energy: -279.713809 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -71.791 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -996.080173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.080173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.480173 (E_RNA) where: Base-Base interactions energy: -596.570 where: short stacking energy: -273.784 Base-Backbone interact. energy: -0.717 local terms energy: -278.193804 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -969.884203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.884203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.484203 (E_RNA) where: Base-Base interactions energy: -607.207 where: short stacking energy: -263.485 Base-Backbone interact. energy: -2.249 local terms energy: -238.027884 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -884.960310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.960310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.360310 (E_RNA) where: Base-Base interactions energy: -529.001 where: short stacking energy: -206.510 Base-Backbone interact. energy: -1.055 local terms energy: -234.304052 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -870.946828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.946828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.546828 (E_RNA) where: Base-Base interactions energy: -503.388 where: short stacking energy: -228.173 Base-Backbone interact. energy: 1.004 local terms energy: -246.162473 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -896.551630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.551630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.151630 (E_RNA) where: Base-Base interactions energy: -529.824 where: short stacking energy: -239.495 Base-Backbone interact. energy: -1.376 local terms energy: -242.952272 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -756.979115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.979115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.579115 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -199.509 Base-Backbone interact. energy: -1.117 local terms energy: -204.451844 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -736.250863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.250863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.850863 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -186.676 Base-Backbone interact. energy: 0.758 local terms energy: -219.832157 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -724.023796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.023796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.223796 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.056 local terms energy: -212.958921 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -655.529887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.529887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.929887 (E_RNA) where: Base-Base interactions energy: -349.879 where: short stacking energy: -141.304 Base-Backbone interact. energy: -1.486 local terms energy: -183.564324 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1009.395271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.395271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.995271 (E_RNA) where: Base-Base interactions energy: -611.792 where: short stacking energy: -270.946 Base-Backbone interact. energy: -0.487 local terms energy: -274.716533 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -81.876 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -979.483969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.483969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.083969 (E_RNA) where: Base-Base interactions energy: -586.322 where: short stacking energy: -262.137 Base-Backbone interact. energy: -0.114 local terms energy: -270.647649 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -75.324 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -983.709644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.709644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.109644 (E_RNA) where: Base-Base interactions energy: -598.308 where: short stacking energy: -264.050 Base-Backbone interact. energy: -3.006 local terms energy: -261.795593 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -933.803770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.803770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.403770 (E_RNA) where: Base-Base interactions energy: -567.856 where: short stacking energy: -256.577 Base-Backbone interact. energy: -0.921 local terms energy: -242.626705 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -872.372193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.372193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.772193 (E_RNA) where: Base-Base interactions energy: -519.781 where: short stacking energy: -229.435 Base-Backbone interact. energy: -2.468 local terms energy: -229.523075 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -818.202164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.202164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.802164 (E_RNA) where: Base-Base interactions energy: -484.953 where: short stacking energy: -210.885 Base-Backbone interact. energy: 3.972 local terms energy: -214.820585 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -746.278570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.278570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.478570 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -195.415 Base-Backbone interact. energy: 1.779 local terms energy: -209.820456 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -724.910317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.910317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.110317 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.234 local terms energy: -204.096965 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -718.937137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.937137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337137 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -193.620 Base-Backbone interact. energy: 0.409 local terms energy: -175.702255 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -667.030820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.030820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230820 (E_RNA) where: Base-Base interactions energy: -375.384 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.717 local terms energy: -172.129292 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1008.545264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.545264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.945264 (E_RNA) where: Base-Base interactions energy: -607.962 where: short stacking energy: -274.849 Base-Backbone interact. energy: 0.778 local terms energy: -280.761342 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -75.113 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -994.259101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.259101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.859101 (E_RNA) where: Base-Base interactions energy: -588.765 where: short stacking energy: -273.349 Base-Backbone interact. energy: -1.069 local terms energy: -282.025361 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -78.679 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -968.561813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.561813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.961813 (E_RNA) where: Base-Base interactions energy: -588.721 where: short stacking energy: -254.561 Base-Backbone interact. energy: -0.106 local terms energy: -259.135570 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -921.071788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.071788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.471788 (E_RNA) where: Base-Base interactions energy: -558.878 where: short stacking energy: -243.298 Base-Backbone interact. energy: -1.869 local terms energy: -239.724395 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -869.549427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.549427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.949427 (E_RNA) where: Base-Base interactions energy: -519.116 where: short stacking energy: -230.710 Base-Backbone interact. energy: 0.901 local terms energy: -230.734151 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -820.258876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.258876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.658876 (E_RNA) where: Base-Base interactions energy: -464.702 where: short stacking energy: -221.271 Base-Backbone interact. energy: 0.751 local terms energy: -235.708000 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -761.769522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.769522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.369522 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -202.694 Base-Backbone interact. energy: -1.169 local terms energy: -211.398421 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -749.543719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.543719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.143719 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -194.288 Base-Backbone interact. energy: 0.635 local terms energy: -210.160925 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -704.261787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.261787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661787 (E_RNA) where: Base-Base interactions energy: -400.144 where: short stacking energy: -179.512 Base-Backbone interact. energy: 0.364 local terms energy: -183.881649 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -678.739839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.739839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.739839 (E_RNA) where: Base-Base interactions energy: -369.146 where: short stacking energy: -172.179 Base-Backbone interact. energy: 0.789 local terms energy: -193.382408 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1002.256380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.256380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.856380 (E_RNA) where: Base-Base interactions energy: -601.390 where: short stacking energy: -262.608 Base-Backbone interact. energy: -3.624 local terms energy: -274.842438 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -80.006 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -981.850486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.850486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.250486 (E_RNA) where: Base-Base interactions energy: -611.775 where: short stacking energy: -261.458 Base-Backbone interact. energy: -4.288 local terms energy: -245.187743 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -67.837 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -991.371705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.371705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.971705 (E_RNA) where: Base-Base interactions energy: -587.118 where: short stacking energy: -275.479 Base-Backbone interact. energy: -0.296 local terms energy: -281.557832 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -78.360 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -923.058804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.058804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.658804 (E_RNA) where: Base-Base interactions energy: -547.205 where: short stacking energy: -248.260 Base-Backbone interact. energy: -1.198 local terms energy: -252.256062 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -64.917 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -849.571074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.571074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.571074 (E_RNA) where: Base-Base interactions energy: -488.104 where: short stacking energy: -226.014 Base-Backbone interact. energy: -0.871 local terms energy: -243.596011 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -801.757773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.757773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.157773 (E_RNA) where: Base-Base interactions energy: -458.145 where: short stacking energy: -203.767 Base-Backbone interact. energy: -1.407 local terms energy: -221.605811 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -62.208 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -768.077802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.077802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.677802 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -204.515 Base-Backbone interact. energy: 0.985 local terms energy: -220.005325 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -728.731786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.731786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.131786 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -178.877 Base-Backbone interact. energy: 1.176 local terms energy: -202.915941 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -727.493604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.493604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.493604 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -179.717 Base-Backbone interact. energy: -1.153 local terms energy: -213.805301 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -692.157804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.157804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.357804 (E_RNA) where: Base-Base interactions energy: -386.747 where: short stacking energy: -165.599 Base-Backbone interact. energy: -1.764 local terms energy: -184.847083 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1007.904878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.904878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.304878 (E_RNA) where: Base-Base interactions energy: -617.683 where: short stacking energy: -273.598 Base-Backbone interact. energy: 0.343 local terms energy: -269.964805 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -74.170 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -973.369357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.369357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.969357 (E_RNA) where: Base-Base interactions energy: -598.003 where: short stacking energy: -258.935 Base-Backbone interact. energy: -2.207 local terms energy: -250.759911 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -67.996 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -977.082824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.082824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.482824 (E_RNA) where: Base-Base interactions energy: -587.978 where: short stacking energy: -278.230 Base-Backbone interact. energy: 0.305 local terms energy: -268.809381 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -77.219 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -930.409716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.409716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.009716 (E_RNA) where: Base-Base interactions energy: -555.348 where: short stacking energy: -239.946 Base-Backbone interact. energy: -1.001 local terms energy: -251.661276 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -823.826565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.826565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.426565 (E_RNA) where: Base-Base interactions energy: -471.155 where: short stacking energy: -216.834 Base-Backbone interact. energy: 0.255 local terms energy: -230.527360 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -791.744476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.744476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.144476 (E_RNA) where: Base-Base interactions energy: -453.827 where: short stacking energy: -213.607 Base-Backbone interact. energy: -0.194 local terms energy: -217.122919 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -743.841314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.841314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.641314 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -205.286 Base-Backbone interact. energy: -0.204 local terms energy: -208.628876 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -743.481308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.481308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.881308 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -181.683 Base-Backbone interact. energy: 0.272 local terms energy: -219.796751 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -686.325325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.325325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325325 (E_RNA) where: Base-Base interactions energy: -380.532 where: short stacking energy: -153.810 Base-Backbone interact. energy: 0.749 local terms energy: -189.542414 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -686.187665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.187665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787665 (E_RNA) where: Base-Base interactions energy: -359.777 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.724 local terms energy: -203.286553 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1009.888766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.888766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.488766 (E_RNA) where: Base-Base interactions energy: -613.241 where: short stacking energy: -277.811 Base-Backbone interact. energy: -0.694 local terms energy: -273.553247 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -981.418954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.418954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.818954 (E_RNA) where: Base-Base interactions energy: -615.683 where: short stacking energy: -265.008 Base-Backbone interact. energy: 0.756 local terms energy: -245.892146 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -977.205054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.205054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.605054 (E_RNA) where: Base-Base interactions energy: -577.544 where: short stacking energy: -260.092 Base-Backbone interact. energy: -0.400 local terms energy: -278.660578 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -75.988 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -933.906865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.906865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.306865 (E_RNA) where: Base-Base interactions energy: -561.486 where: short stacking energy: -245.523 Base-Backbone interact. energy: -1.654 local terms energy: -250.166938 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -846.154629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.154629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.554629 (E_RNA) where: Base-Base interactions energy: -483.361 where: short stacking energy: -217.883 Base-Backbone interact. energy: -1.265 local terms energy: -240.928743 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -808.063021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.063021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.263021 (E_RNA) where: Base-Base interactions energy: -451.207 where: short stacking energy: -216.593 Base-Backbone interact. energy: -0.495 local terms energy: -237.561560 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -756.777471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.777471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.177471 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -197.150 Base-Backbone interact. energy: 0.428 local terms energy: -221.135711 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -725.879012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.879012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.479012 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -185.077 Base-Backbone interact. energy: -0.391 local terms energy: -205.556625 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -693.450285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.450285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650285 (E_RNA) where: Base-Base interactions energy: -384.611 where: short stacking energy: -160.400 Base-Backbone interact. energy: -1.009 local terms energy: -189.030405 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -676.110454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.110454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.510454 (E_RNA) where: Base-Base interactions energy: -369.344 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.127 local terms energy: -186.039836 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1009.205898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.205898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.805898 (E_RNA) where: Base-Base interactions energy: -611.745 where: short stacking energy: -278.314 Base-Backbone interact. energy: 4.014 local terms energy: -279.074676 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -82.100 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -982.125951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.125951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.525951 (E_RNA) where: Base-Base interactions energy: -601.544 where: short stacking energy: -269.229 Base-Backbone interact. energy: -1.451 local terms energy: -258.531115 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -965.181739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.181739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.581739 (E_RNA) where: Base-Base interactions energy: -566.332 where: short stacking energy: -260.767 Base-Backbone interact. energy: 1.243 local terms energy: -279.493154 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -80.127 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -917.899260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.899260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.499260 (E_RNA) where: Base-Base interactions energy: -561.953 where: short stacking energy: -243.106 Base-Backbone interact. energy: -0.467 local terms energy: -233.079275 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -56.427 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -849.860404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.860404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.060404 (E_RNA) where: Base-Base interactions energy: -488.647 where: short stacking energy: -227.806 Base-Backbone interact. energy: -0.665 local terms energy: -250.748179 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -63.575 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -785.661773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.661773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.061773 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -203.250 Base-Backbone interact. energy: -0.841 local terms energy: -223.175029 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -772.789244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.789244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.189244 (E_RNA) where: Base-Base interactions energy: -447.632 where: short stacking energy: -205.003 Base-Backbone interact. energy: 1.095 local terms energy: -205.652051 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -727.436878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.436878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836878 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -180.658 Base-Backbone interact. energy: -1.407 local terms energy: -213.158826 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -689.449008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.449008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249008 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -162.205 Base-Backbone interact. energy: -1.431 local terms energy: -196.630427 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -678.950214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.950214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550214 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -161.685 Base-Backbone interact. energy: 0.703 local terms energy: -192.967343 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1019.953743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.953743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.553743 (E_RNA) where: Base-Base interactions energy: -613.203 where: short stacking energy: -271.370 Base-Backbone interact. energy: -0.717 local terms energy: -283.633857 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -79.762 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -985.379891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.379891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.379891 (E_RNA) where: Base-Base interactions energy: -609.508 where: short stacking energy: -263.941 Base-Backbone interact. energy: -2.376 local terms energy: -256.495852 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -68.991 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -971.045377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.045377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.245377 (E_RNA) where: Base-Base interactions energy: -576.691 where: short stacking energy: -265.776 Base-Backbone interact. energy: -0.346 local terms energy: -275.208107 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -936.040500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.040500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.240500 (E_RNA) where: Base-Base interactions energy: -557.015 where: short stacking energy: -247.698 Base-Backbone interact. energy: -0.611 local terms energy: -259.613884 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -848.886072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.886072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.286072 (E_RNA) where: Base-Base interactions energy: -485.756 where: short stacking energy: -222.317 Base-Backbone interact. energy: 0.195 local terms energy: -242.725389 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -62.363 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -767.477871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.477871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.477871 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -194.908 Base-Backbone interact. energy: -0.952 local terms energy: -232.161176 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -751.076295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.076295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.676295 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -192.587 Base-Backbone interact. energy: -0.862 local terms energy: -204.389070 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -717.829392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.829392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.429392 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -172.346 Base-Backbone interact. energy: -2.254 local terms energy: -189.732685 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -722.603650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.603650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603650 (E_RNA) where: Base-Base interactions energy: -392.746 where: short stacking energy: -182.215 Base-Backbone interact. energy: 1.344 local terms energy: -214.201931 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -711.853007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.853007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.453007 (E_RNA) where: Base-Base interactions energy: -380.128 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.907 local terms energy: -208.417992 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1011.975610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.975610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.575610 (E_RNA) where: Base-Base interactions energy: -615.031 where: short stacking energy: -277.381 Base-Backbone interact. energy: -1.091 local terms energy: -273.453597 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -85.724 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -982.355714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.355714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.955714 (E_RNA) where: Base-Base interactions energy: -613.314 where: short stacking energy: -267.226 Base-Backbone interact. energy: -1.289 local terms energy: -245.353108 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -968.812593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.812593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.412593 (E_RNA) where: Base-Base interactions energy: -585.756 where: short stacking energy: -271.061 Base-Backbone interact. energy: 0.645 local terms energy: -261.302053 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -938.688889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.688889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.288889 (E_RNA) where: Base-Base interactions energy: -568.198 where: short stacking energy: -240.793 Base-Backbone interact. energy: -1.668 local terms energy: -246.423721 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -848.568519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.568519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.168519 (E_RNA) where: Base-Base interactions energy: -482.921 where: short stacking energy: -221.413 Base-Backbone interact. energy: -0.466 local terms energy: -242.782332 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -768.008716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.008716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.408716 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -185.693 Base-Backbone interact. energy: -2.899 local terms energy: -220.649244 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -748.413117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.413117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.613117 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -203.728 Base-Backbone interact. energy: -1.082 local terms energy: -214.937674 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -739.433537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.433537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.433537 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -181.198 Base-Backbone interact. energy: -0.571 local terms energy: -208.386035 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -709.655154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.655154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855154 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -173.494 Base-Backbone interact. energy: 0.572 local terms energy: -215.207792 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -698.113263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.113263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713263 (E_RNA) where: Base-Base interactions energy: -379.177 where: short stacking energy: -164.653 Base-Backbone interact. energy: 0.216 local terms energy: -196.752540 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -988.976307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.976307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.376307 (E_RNA) where: Base-Base interactions energy: -591.688 where: short stacking energy: -273.670 Base-Backbone interact. energy: 0.423 local terms energy: -277.111616 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -77.291 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -986.986429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.986429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.386429 (E_RNA) where: Base-Base interactions energy: -603.635 where: short stacking energy: -262.253 Base-Backbone interact. energy: -1.930 local terms energy: -260.822133 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -957.452184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.452184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.052184 (E_RNA) where: Base-Base interactions energy: -578.374 where: short stacking energy: -263.163 Base-Backbone interact. energy: -1.038 local terms energy: -255.639934 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -72.148 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -916.629482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.629482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.229482 (E_RNA) where: Base-Base interactions energy: -552.994 where: short stacking energy: -236.642 Base-Backbone interact. energy: -1.554 local terms energy: -239.680971 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -822.718173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.718173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.118173 (E_RNA) where: Base-Base interactions energy: -460.198 where: short stacking energy: -234.262 Base-Backbone interact. energy: -0.401 local terms energy: -241.519584 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -775.930598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.930598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.330598 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -208.362 Base-Backbone interact. energy: 0.374 local terms energy: -221.846078 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -764.638241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.638241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.238241 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -198.687 Base-Backbone interact. energy: -0.921 local terms energy: -212.636753 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -731.539890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.539890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.939890 (E_RNA) where: Base-Base interactions energy: -394.453 where: short stacking energy: -178.127 Base-Backbone interact. energy: -0.982 local terms energy: -215.504859 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -683.432761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.432761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.032761 (E_RNA) where: Base-Base interactions energy: -379.822 where: short stacking energy: -176.120 Base-Backbone interact. energy: -1.716 local terms energy: -188.494511 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -665.857761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.857761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.257761 (E_RNA) where: Base-Base interactions energy: -361.852 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.718 local terms energy: -182.687062 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -993.858562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.858562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.458562 (E_RNA) where: Base-Base interactions energy: -606.851 where: short stacking energy: -286.321 Base-Backbone interact. energy: 0.116 local terms energy: -264.723574 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -76.204 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -988.283761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.283761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.883761 (E_RNA) where: Base-Base interactions energy: -617.054 where: short stacking energy: -259.677 Base-Backbone interact. energy: 0.047 local terms energy: -248.877415 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -938.292999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.292999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.892999 (E_RNA) where: Base-Base interactions energy: -559.137 where: short stacking energy: -230.949 Base-Backbone interact. energy: -0.277 local terms energy: -256.479293 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -924.966017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.966017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.366017 (E_RNA) where: Base-Base interactions energy: -553.836 where: short stacking energy: -257.285 Base-Backbone interact. energy: -1.946 local terms energy: -248.584088 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -71.427 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -833.464530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.464530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.064530 (E_RNA) where: Base-Base interactions energy: -472.086 where: short stacking energy: -228.984 Base-Backbone interact. energy: -0.293 local terms energy: -238.685246 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -794.584931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.584931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.784931 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -215.623 Base-Backbone interact. energy: -0.427 local terms energy: -229.872875 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -754.514901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.514901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.514901 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -196.752 Base-Backbone interact. energy: 3.875 local terms energy: -214.436285 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -720.837149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.837149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.037149 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -181.217 Base-Backbone interact. energy: -0.842 local terms energy: -206.862405 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -720.562626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.562626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.962626 (E_RNA) where: Base-Base interactions energy: -400.411 where: short stacking energy: -185.373 Base-Backbone interact. energy: 1.443 local terms energy: -200.994719 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -684.794765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.794765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.994765 (E_RNA) where: Base-Base interactions energy: -384.789 where: short stacking energy: -170.629 Base-Backbone interact. energy: 0.021 local terms energy: -181.226659 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1007.339796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.339796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.539796 (E_RNA) where: Base-Base interactions energy: -602.295 where: short stacking energy: -278.101 Base-Backbone interact. energy: 1.523 local terms energy: -287.767362 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -76.576 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -979.865870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.865870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.465870 (E_RNA) where: Base-Base interactions energy: -607.686 where: short stacking energy: -271.109 Base-Backbone interact. energy: -0.464 local terms energy: -249.316253 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -938.487939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.487939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.687939 (E_RNA) where: Base-Base interactions energy: -565.296 where: short stacking energy: -240.582 Base-Backbone interact. energy: -0.125 local terms energy: -254.266959 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -921.259353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.259353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.659353 (E_RNA) where: Base-Base interactions energy: -556.918 where: short stacking energy: -248.997 Base-Backbone interact. energy: -1.662 local terms energy: -242.079387 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -68.985 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -846.903416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.903416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.303416 (E_RNA) where: Base-Base interactions energy: -483.650 where: short stacking energy: -207.196 Base-Backbone interact. energy: -1.373 local terms energy: -241.280533 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -772.053260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.053260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.453260 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -200.717 Base-Backbone interact. energy: -0.673 local terms energy: -228.697049 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -770.611639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.611639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.011639 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -199.308 Base-Backbone interact. energy: 1.288 local terms energy: -231.851101 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -722.725643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.725643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.125643 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.395 local terms energy: -209.571352 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -711.564500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.564500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764500 (E_RNA) where: Base-Base interactions energy: -391.775 where: short stacking energy: -179.013 Base-Backbone interact. energy: -0.903 local terms energy: -200.086580 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -696.556657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.556657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156657 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -166.168 Base-Backbone interact. energy: 0.134 local terms energy: -189.533380 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -990.289772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.289772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.689772 (E_RNA) where: Base-Base interactions energy: -599.964 where: short stacking energy: -261.489 Base-Backbone interact. energy: -1.583 local terms energy: -268.143615 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -977.640139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.640139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.040139 (E_RNA) where: Base-Base interactions energy: -589.050 where: short stacking energy: -256.928 Base-Backbone interact. energy: -0.671 local terms energy: -267.319444 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -71.079 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -945.451226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.451226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.851226 (E_RNA) where: Base-Base interactions energy: -558.644 where: short stacking energy: -260.016 Base-Backbone interact. energy: -0.428 local terms energy: -265.779588 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -69.742 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -932.488925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.488925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.888925 (E_RNA) where: Base-Base interactions energy: -566.273 where: short stacking energy: -256.956 Base-Backbone interact. energy: 0.819 local terms energy: -246.434441 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -854.400294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.000294 (E_RNA) where: Base-Base interactions energy: -482.804 where: short stacking energy: -233.239 Base-Backbone interact. energy: -0.662 local terms energy: -248.534030 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -737.575416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.575416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.175416 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.115 local terms energy: -216.402663 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -768.434943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.434943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.034943 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -198.806 Base-Backbone interact. energy: -0.953 local terms energy: -211.267966 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -735.999335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.999335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.399335 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -181.270 Base-Backbone interact. energy: -0.651 local terms energy: -214.520075 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -699.894634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.894634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294634 (E_RNA) where: Base-Base interactions energy: -389.998 where: short stacking energy: -180.769 Base-Backbone interact. energy: -0.268 local terms energy: -189.028133 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -676.136080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.136080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536080 (E_RNA) where: Base-Base interactions energy: -377.137 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.311 local terms energy: -178.088051 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -993.801787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.801787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.001787 (E_RNA) where: Base-Base interactions energy: -602.142 where: short stacking energy: -260.805 Base-Backbone interact. energy: -1.832 local terms energy: -271.028606 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -984.238110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.238110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.838110 (E_RNA) where: Base-Base interactions energy: -587.283 where: short stacking energy: -262.035 Base-Backbone interact. energy: 2.353 local terms energy: -276.907688 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -932.303171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.303171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.903171 (E_RNA) where: Base-Base interactions energy: -549.680 where: short stacking energy: -247.055 Base-Backbone interact. energy: -1.013 local terms energy: -259.210266 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -936.768722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.768722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.168722 (E_RNA) where: Base-Base interactions energy: -573.136 where: short stacking energy: -251.591 Base-Backbone interact. energy: 0.048 local terms energy: -243.080785 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -815.360470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.360470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.560470 (E_RNA) where: Base-Base interactions energy: -466.323 where: short stacking energy: -224.422 Base-Backbone interact. energy: 1.569 local terms energy: -231.806396 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -806.879352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.879352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.479352 (E_RNA) where: Base-Base interactions energy: -454.203 where: short stacking energy: -219.245 Base-Backbone interact. energy: -1.132 local terms energy: -229.144127 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -757.705959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.705959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.305959 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -185.926 Base-Backbone interact. energy: -0.008 local terms energy: -218.070885 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -728.067250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.067250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.267250 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -189.034 Base-Backbone interact. energy: 0.271 local terms energy: -200.585622 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -680.097467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.097467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.897467 (E_RNA) where: Base-Base interactions energy: -388.866 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.543 local terms energy: -175.488358 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -720.311380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.311380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.511380 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -172.990 Base-Backbone interact. energy: -1.259 local terms energy: -212.711994 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -991.889034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.889034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.489034 (E_RNA) where: Base-Base interactions energy: -594.454 where: short stacking energy: -246.230 Base-Backbone interact. energy: -0.346 local terms energy: -274.689176 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -987.292319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.292319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.892319 (E_RNA) where: Base-Base interactions energy: -582.708 where: short stacking energy: -277.527 Base-Backbone interact. energy: -1.344 local terms energy: -280.840315 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -80.862 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -928.747367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.747367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.947367 (E_RNA) where: Base-Base interactions energy: -553.471 where: short stacking energy: -245.924 Base-Backbone interact. energy: -1.094 local terms energy: -255.381935 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -935.264700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.264700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.864700 (E_RNA) where: Base-Base interactions energy: -565.517 where: short stacking energy: -256.041 Base-Backbone interact. energy: 0.576 local terms energy: -247.923959 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -806.602583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.602583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.002583 (E_RNA) where: Base-Base interactions energy: -441.810 where: short stacking energy: -195.713 Base-Backbone interact. energy: -0.816 local terms energy: -243.376374 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -798.647939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.647939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.047939 (E_RNA) where: Base-Base interactions energy: -460.476 where: short stacking energy: -226.488 Base-Backbone interact. energy: -0.150 local terms energy: -217.422489 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -58.383 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -745.483535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.483535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.083535 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -195.524 Base-Backbone interact. energy: -0.644 local terms energy: -210.222835 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -756.694904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.694904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.894904 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -174.062 Base-Backbone interact. energy: -2.579 local terms energy: -212.222754 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -714.257129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.257129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657129 (E_RNA) where: Base-Base interactions energy: -406.479 where: short stacking energy: -177.636 Base-Backbone interact. energy: -0.886 local terms energy: -186.291568 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -668.409811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.409811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.009811 (E_RNA) where: Base-Base interactions energy: -366.423 where: short stacking energy: -150.282 Base-Backbone interact. energy: 0.457 local terms energy: -180.044174 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -996.105536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.105536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.505536 (E_RNA) where: Base-Base interactions energy: -618.641 where: short stacking energy: -257.997 Base-Backbone interact. energy: 0.086 local terms energy: -256.950159 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -64.281 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -959.746526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.746526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.146526 (E_RNA) where: Base-Base interactions energy: -576.251 where: short stacking energy: -258.160 Base-Backbone interact. energy: -1.116 local terms energy: -261.779960 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -72.146 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -941.410098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.410098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.010098 (E_RNA) where: Base-Base interactions energy: -561.488 where: short stacking energy: -251.829 Base-Backbone interact. energy: -1.556 local terms energy: -255.966149 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -929.311547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.311547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.711547 (E_RNA) where: Base-Base interactions energy: -556.094 where: short stacking energy: -234.132 Base-Backbone interact. energy: -0.688 local terms energy: -251.929545 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -812.160098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.160098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.760098 (E_RNA) where: Base-Base interactions energy: -471.212 where: short stacking energy: -214.404 Base-Backbone interact. energy: -1.213 local terms energy: -217.335144 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -801.823423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.823423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.223423 (E_RNA) where: Base-Base interactions energy: -460.474 where: short stacking energy: -205.359 Base-Backbone interact. energy: -3.101 local terms energy: -217.647917 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -776.268597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.268597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.668597 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -208.715 Base-Backbone interact. energy: -0.465 local terms energy: -224.833276 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -723.782652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.782652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.382652 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.621 local terms energy: -193.235381 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -712.557221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.557221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.757221 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -179.297 Base-Backbone interact. energy: 1.780 local terms energy: -209.863882 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -675.132873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.132873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532873 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.112 local terms energy: -171.951770 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -998.840470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.840470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.240470 (E_RNA) where: Base-Base interactions energy: -620.644 where: short stacking energy: -272.353 Base-Backbone interact. energy: -0.563 local terms energy: -257.033673 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -952.307771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.307771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.707771 (E_RNA) where: Base-Base interactions energy: -565.916 where: short stacking energy: -256.444 Base-Backbone interact. energy: 2.180 local terms energy: -267.971177 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -69.721 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -942.050342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.050342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.650342 (E_RNA) where: Base-Base interactions energy: -560.053 where: short stacking energy: -251.421 Base-Backbone interact. energy: 0.301 local terms energy: -259.898570 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -929.598112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.598112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.998112 (E_RNA) where: Base-Base interactions energy: -564.173 where: short stacking energy: -248.399 Base-Backbone interact. energy: -0.762 local terms energy: -244.062713 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -62.356 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -821.414453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.414453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.014453 (E_RNA) where: Base-Base interactions energy: -466.271 where: short stacking energy: -204.481 Base-Backbone interact. energy: -0.565 local terms energy: -232.178212 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -785.687059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.687059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.887059 (E_RNA) where: Base-Base interactions energy: -450.862 where: short stacking energy: -216.925 Base-Backbone interact. energy: -0.612 local terms energy: -215.412740 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -721.784731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.784731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.784731 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -179.144 Base-Backbone interact. energy: 1.618 local terms energy: -212.314939 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -738.709942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.709942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.709942 (E_RNA) where: Base-Base interactions energy: -400.585 where: short stacking energy: -185.931 Base-Backbone interact. energy: 4.107 local terms energy: -225.232896 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -698.633203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.633203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633203 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -190.387 Base-Backbone interact. energy: -0.953 local terms energy: -191.509904 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -703.030461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.030461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230461 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -169.765 Base-Backbone interact. energy: 0.257 local terms energy: -183.246406 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1007.664019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.664019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.064019 (E_RNA) where: Base-Base interactions energy: -617.803 where: short stacking energy: -274.832 Base-Backbone interact. energy: 0.537 local terms energy: -269.797853 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -70.013 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -949.661702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.661702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.261702 (E_RNA) where: Base-Base interactions energy: -552.925 where: short stacking energy: -260.162 Base-Backbone interact. energy: -1.625 local terms energy: -272.711498 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -74.082 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -937.370914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.370914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.970914 (E_RNA) where: Base-Base interactions energy: -562.753 where: short stacking energy: -248.728 Base-Backbone interact. energy: -0.607 local terms energy: -251.611469 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -938.148830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.148830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.348830 (E_RNA) where: Base-Base interactions energy: -565.494 where: short stacking energy: -243.796 Base-Backbone interact. energy: 0.229 local terms energy: -254.084308 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -832.102642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.102642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.502642 (E_RNA) where: Base-Base interactions energy: -472.316 where: short stacking energy: -228.241 Base-Backbone interact. energy: -0.497 local terms energy: -238.689452 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -781.687197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.687197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.687197 (E_RNA) where: Base-Base interactions energy: -461.798 where: short stacking energy: -221.741 Base-Backbone interact. energy: -1.323 local terms energy: -201.566021 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -738.139122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.139122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.539122 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -177.762 Base-Backbone interact. energy: -0.441 local terms energy: -209.441214 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -711.529967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.529967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929967 (E_RNA) where: Base-Base interactions energy: -399.507 where: short stacking energy: -196.939 Base-Backbone interact. energy: -0.737 local terms energy: -190.685767 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -724.161408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.161408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361408 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -168.453 Base-Backbone interact. energy: -1.224 local terms energy: -220.551191 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -686.169081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.169081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369081 (E_RNA) where: Base-Base interactions energy: -386.243 where: short stacking energy: -181.285 Base-Backbone interact. energy: -0.464 local terms energy: -189.661732 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -989.352034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.352034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.952034 (E_RNA) where: Base-Base interactions energy: -616.202 where: short stacking energy: -271.563 Base-Backbone interact. energy: -1.486 local terms energy: -249.263714 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -962.545293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.545293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.945293 (E_RNA) where: Base-Base interactions energy: -586.408 where: short stacking energy: -251.503 Base-Backbone interact. energy: -0.552 local terms energy: -254.984837 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -68.050 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -956.355387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.355387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.955387 (E_RNA) where: Base-Base interactions energy: -564.534 where: short stacking energy: -260.263 Base-Backbone interact. energy: -0.087 local terms energy: -269.333819 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -940.008261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.008261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.408261 (E_RNA) where: Base-Base interactions energy: -577.222 where: short stacking energy: -252.313 Base-Backbone interact. energy: 6.021 local terms energy: -248.207210 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -59.512 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -825.031594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.031594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.631594 (E_RNA) where: Base-Base interactions energy: -464.090 where: short stacking energy: -222.112 Base-Backbone interact. energy: -0.680 local terms energy: -237.862211 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -750.887543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.887543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.287543 (E_RNA) where: Base-Base interactions energy: -411.266 where: short stacking energy: -180.165 Base-Backbone interact. energy: 0.944 local terms energy: -219.965174 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -771.472310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.472310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.072310 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -207.681 Base-Backbone interact. energy: -0.832 local terms energy: -222.493013 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -698.963098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.963098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.363098 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -169.854 Base-Backbone interact. energy: -1.748 local terms energy: -184.024968 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -696.474953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.474953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.474953 (E_RNA) where: Base-Base interactions energy: -379.940 where: short stacking energy: -185.271 Base-Backbone interact. energy: 0.733 local terms energy: -200.268008 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -716.752171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.752171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.952171 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -183.324 Base-Backbone interact. energy: -1.720 local terms energy: -171.196344 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1008.029151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.029151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.629151 (E_RNA) where: Base-Base interactions energy: -616.833 where: short stacking energy: -263.179 Base-Backbone interact. energy: -3.243 local terms energy: -265.553757 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -63.967 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -951.989408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.989408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.589408 (E_RNA) where: Base-Base interactions energy: -557.558 where: short stacking energy: -254.910 Base-Backbone interact. energy: -0.636 local terms energy: -271.394721 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -951.983661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.983661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.583661 (E_RNA) where: Base-Base interactions energy: -565.571 where: short stacking energy: -258.601 Base-Backbone interact. energy: -1.383 local terms energy: -262.629382 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -72.378 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -931.928259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.928259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.328259 (E_RNA) where: Base-Base interactions energy: -574.483 where: short stacking energy: -255.372 Base-Backbone interact. energy: -1.125 local terms energy: -235.720805 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -805.269506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.269506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.469506 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -213.498 Base-Backbone interact. energy: -0.473 local terms energy: -241.334741 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -770.171455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.171455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.571455 (E_RNA) where: Base-Base interactions energy: -415.928 where: short stacking energy: -191.473 Base-Backbone interact. energy: -0.574 local terms energy: -233.069553 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -719.964802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.964802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.564802 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -183.717 Base-Backbone interact. energy: -0.798 local terms energy: -199.690329 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -691.672924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.672924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.072924 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.792 local terms energy: -183.425480 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -701.883826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.883826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883826 (E_RNA) where: Base-Base interactions energy: -388.361 where: short stacking energy: -165.060 Base-Backbone interact. energy: 3.195 local terms energy: -199.718357 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -727.316075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.316075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.716075 (E_RNA) where: Base-Base interactions energy: -409.964 where: short stacking energy: -181.783 Base-Backbone interact. energy: -0.540 local terms energy: -205.212524 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -990.643797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.643797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.243797 (E_RNA) where: Base-Base interactions energy: -617.586 where: short stacking energy: -252.630 Base-Backbone interact. energy: -1.357 local terms energy: -249.300622 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -61.700 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -984.461650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.461650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.061650 (E_RNA) where: Base-Base interactions energy: -566.552 where: short stacking energy: -275.271 Base-Backbone interact. energy: -0.031 local terms energy: -295.478319 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -84.568 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -937.657699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.657699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.857699 (E_RNA) where: Base-Base interactions energy: -550.424 where: short stacking energy: -255.234 Base-Backbone interact. energy: 1.601 local terms energy: -270.034892 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -944.281123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.281123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.681123 (E_RNA) where: Base-Base interactions energy: -573.923 where: short stacking energy: -247.681 Base-Backbone interact. energy: -0.060 local terms energy: -249.697370 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -784.880146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.880146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.880146 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -219.348 Base-Backbone interact. energy: 0.626 local terms energy: -224.806931 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -756.843071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.843071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.443071 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -207.107 Base-Backbone interact. energy: -2.211 local terms energy: -209.866039 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -733.236872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.236872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.436872 (E_RNA) where: Base-Base interactions energy: -423.457 where: short stacking energy: -198.715 Base-Backbone interact. energy: -1.986 local terms energy: -188.994458 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -737.187104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.187104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.187104 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -175.760 Base-Backbone interact. energy: -1.258 local terms energy: -199.498982 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -698.719195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.719195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319195 (E_RNA) where: Base-Base interactions energy: -382.718 where: short stacking energy: -174.765 Base-Backbone interact. energy: -0.280 local terms energy: -202.321353 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -679.111120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.111120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.311120 (E_RNA) where: Base-Base interactions energy: -374.109 where: short stacking energy: -156.011 Base-Backbone interact. energy: 0.103 local terms energy: -186.304973 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -995.305524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.305524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.905524 (E_RNA) where: Base-Base interactions energy: -624.595 where: short stacking energy: -280.937 Base-Backbone interact. energy: -3.409 local terms energy: -244.900935 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -995.556603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.556603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.756603 (E_RNA) where: Base-Base interactions energy: -593.898 where: short stacking energy: -261.839 Base-Backbone interact. energy: -0.491 local terms energy: -282.368177 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -81.950 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -962.449535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.449535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.049535 (E_RNA) where: Base-Base interactions energy: -570.306 where: short stacking energy: -267.014 Base-Backbone interact. energy: -0.472 local terms energy: -269.271754 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -78.630 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -923.165217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.165217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.565217 (E_RNA) where: Base-Base interactions energy: -557.187 where: short stacking energy: -218.494 Base-Backbone interact. energy: -2.869 local terms energy: -242.509639 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -801.390436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.390436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.990436 (E_RNA) where: Base-Base interactions energy: -452.093 where: short stacking energy: -214.430 Base-Backbone interact. energy: -0.701 local terms energy: -226.195921 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -53.869 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -756.102430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.102430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.702430 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -187.201 Base-Backbone interact. energy: 3.579 local terms energy: -227.967738 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -752.303884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.303884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.503884 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -198.596 Base-Backbone interact. energy: 0.797 local terms energy: -225.773248 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -707.183968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.183968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183968 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -176.031 Base-Backbone interact. energy: -0.520 local terms energy: -207.510362 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -727.045973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.045973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.245973 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -180.306 Base-Backbone interact. energy: 1.474 local terms energy: -202.598020 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -698.301076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.301076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.501076 (E_RNA) where: Base-Base interactions energy: -390.996 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.609 local terms energy: -187.896342 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1008.137542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.137542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.537542 (E_RNA) where: Base-Base interactions energy: -602.855 where: short stacking energy: -271.773 Base-Backbone interact. energy: 0.701 local terms energy: -285.383215 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -970.050979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.050979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.650979 (E_RNA) where: Base-Base interactions energy: -603.316 where: short stacking energy: -255.865 Base-Backbone interact. energy: -1.175 local terms energy: -243.160409 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -929.299014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.299014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.899014 (E_RNA) where: Base-Base interactions energy: -548.124 where: short stacking energy: -241.339 Base-Backbone interact. energy: 4.551 local terms energy: -263.325717 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -956.269523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.269523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.669523 (E_RNA) where: Base-Base interactions energy: -581.475 where: short stacking energy: -249.205 Base-Backbone interact. energy: -2.349 local terms energy: -251.845713 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -798.915712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.915712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.315712 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -233.674 Base-Backbone interact. energy: -0.678 local terms energy: -231.478709 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -760.398834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.398834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.598834 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -194.862 Base-Backbone interact. energy: 0.519 local terms energy: -224.557852 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -746.826383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.826383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.026383 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -196.287 Base-Backbone interact. energy: -0.737 local terms energy: -220.265229 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -714.679758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.679758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.879758 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -184.536 Base-Backbone interact. energy: 0.153 local terms energy: -190.665065 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -722.447419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.447419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.847419 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -177.934 Base-Backbone interact. energy: 1.294 local terms energy: -206.559276 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -682.591769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.591769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.591769 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -180.949 Base-Backbone interact. energy: 0.223 local terms energy: -189.559848 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -994.469378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.469378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.869378 (E_RNA) where: Base-Base interactions energy: -595.771 where: short stacking energy: -271.590 Base-Backbone interact. energy: -0.395 local terms energy: -277.704001 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -974.136824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.136824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.536824 (E_RNA) where: Base-Base interactions energy: -592.471 where: short stacking energy: -265.003 Base-Backbone interact. energy: 0.396 local terms energy: -261.461793 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -937.125475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.125475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.725475 (E_RNA) where: Base-Base interactions energy: -559.844 where: short stacking energy: -244.500 Base-Backbone interact. energy: -0.972 local terms energy: -253.909273 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -937.542892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.542892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.142892 (E_RNA) where: Base-Base interactions energy: -562.602 where: short stacking energy: -243.559 Base-Backbone interact. energy: -1.012 local terms energy: -251.528068 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -813.379657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.379657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.979657 (E_RNA) where: Base-Base interactions energy: -461.059 where: short stacking energy: -219.200 Base-Backbone interact. energy: 2.035 local terms energy: -231.955737 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -777.963139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.963139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.163139 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -200.979 Base-Backbone interact. energy: -0.034 local terms energy: -222.825866 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -768.726158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.726158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.926158 (E_RNA) where: Base-Base interactions energy: -452.978 where: short stacking energy: -200.088 Base-Backbone interact. energy: -2.254 local terms energy: -194.694324 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -724.703857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.703857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.903857 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -172.069 Base-Backbone interact. energy: -2.239 local terms energy: -217.927027 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -710.784733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.784733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584733 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.166 local terms energy: -208.413849 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -688.171503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.171503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.171503 (E_RNA) where: Base-Base interactions energy: -384.675 where: short stacking energy: -160.585 Base-Backbone interact. energy: -1.439 local terms energy: -185.058061 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -991.620686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.620686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.820686 (E_RNA) where: Base-Base interactions energy: -606.649 where: short stacking energy: -266.111 Base-Backbone interact. energy: -0.847 local terms energy: -265.325070 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -985.378079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.378079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.778079 (E_RNA) where: Base-Base interactions energy: -595.499 where: short stacking energy: -257.934 Base-Backbone interact. energy: -1.155 local terms energy: -268.124330 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -73.947 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -968.742650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.742650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.342650 (E_RNA) where: Base-Base interactions energy: -576.293 where: short stacking energy: -248.146 Base-Backbone interact. energy: -0.603 local terms energy: -269.446393 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -80.150 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -939.685409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.685409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.285409 (E_RNA) where: Base-Base interactions energy: -584.959 where: short stacking energy: -250.561 Base-Backbone interact. energy: -3.749 local terms energy: -228.577359 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -801.229080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.229080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.629080 (E_RNA) where: Base-Base interactions energy: -442.328 where: short stacking energy: -224.423 Base-Backbone interact. energy: -0.684 local terms energy: -237.617949 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -786.530863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.530863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.130863 (E_RNA) where: Base-Base interactions energy: -447.571 where: short stacking energy: -211.729 Base-Backbone interact. energy: -0.508 local terms energy: -216.051726 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -758.102579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.102579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.702579 (E_RNA) where: Base-Base interactions energy: -420.710 where: short stacking energy: -198.633 Base-Backbone interact. energy: -0.159 local terms energy: -214.834107 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -724.498135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.498135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.898135 (E_RNA) where: Base-Base interactions energy: -409.226 where: short stacking energy: -185.827 Base-Backbone interact. energy: 0.204 local terms energy: -194.876187 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -674.315925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.315925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715925 (E_RNA) where: Base-Base interactions energy: -371.561 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.747 local terms energy: -181.407831 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -664.223229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.223229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023229 (E_RNA) where: Base-Base interactions energy: -372.000 where: short stacking energy: -156.419 Base-Backbone interact. energy: 0.060 local terms energy: -177.083044 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -998.868859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.868859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.468859 (E_RNA) where: Base-Base interactions energy: -611.926 where: short stacking energy: -257.971 Base-Backbone interact. energy: 1.711 local terms energy: -266.253180 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -986.890791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.890791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.490791 (E_RNA) where: Base-Base interactions energy: -585.713 where: short stacking energy: -259.616 Base-Backbone interact. energy: -0.508 local terms energy: -278.269937 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -76.569 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -957.341425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.341425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.941425 (E_RNA) where: Base-Base interactions energy: -576.092 where: short stacking energy: -258.022 Base-Backbone interact. energy: -2.939 local terms energy: -255.911192 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -75.613 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -943.689660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.689660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.289660 (E_RNA) where: Base-Base interactions energy: -557.103 where: short stacking energy: -245.940 Base-Backbone interact. energy: -1.170 local terms energy: -263.017277 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -815.415745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.415745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.615745 (E_RNA) where: Base-Base interactions energy: -452.950 where: short stacking energy: -216.295 Base-Backbone interact. energy: 1.610 local terms energy: -245.276138 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -779.637642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.637642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.237642 (E_RNA) where: Base-Base interactions energy: -448.029 where: short stacking energy: -227.529 Base-Backbone interact. energy: -0.334 local terms energy: -208.874085 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -760.756671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.756671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.356671 (E_RNA) where: Base-Base interactions energy: -413.024 where: short stacking energy: -191.089 Base-Backbone interact. energy: 0.094 local terms energy: -225.425835 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -746.787154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.787154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.987154 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -189.481 Base-Backbone interact. energy: -0.697 local terms energy: -207.521991 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -708.683713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.683713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.683713 (E_RNA) where: Base-Base interactions energy: -391.037 where: short stacking energy: -174.899 Base-Backbone interact. energy: -1.986 local terms energy: -198.660522 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -663.465602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.465602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.665602 (E_RNA) where: Base-Base interactions energy: -369.737 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.330 local terms energy: -174.597860 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1002.169858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.169858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.769858 (E_RNA) where: Base-Base interactions energy: -615.063 where: short stacking energy: -276.037 Base-Backbone interact. energy: -1.207 local terms energy: -263.499861 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -71.318 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -960.020780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.020780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.620780 (E_RNA) where: Base-Base interactions energy: -580.101 where: short stacking energy: -248.972 Base-Backbone interact. energy: 1.241 local terms energy: -258.761019 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -951.595703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.595703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.195703 (E_RNA) where: Base-Base interactions energy: -558.582 where: short stacking energy: -265.379 Base-Backbone interact. energy: -1.836 local terms energy: -268.777022 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -76.684 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -947.711954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.711954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.111954 (E_RNA) where: Base-Base interactions energy: -567.933 where: short stacking energy: -243.224 Base-Backbone interact. energy: -1.875 local terms energy: -257.303841 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -857.442634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.442634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.042634 (E_RNA) where: Base-Base interactions energy: -492.445 where: short stacking energy: -241.141 Base-Backbone interact. energy: -0.332 local terms energy: -242.265632 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -66.510 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -773.736666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.736666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.136666 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -203.799 Base-Backbone interact. energy: -0.183 local terms energy: -234.937349 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -748.698346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.698346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.098346 (E_RNA) where: Base-Base interactions energy: -406.759 where: short stacking energy: -189.703 Base-Backbone interact. energy: 0.029 local terms energy: -221.367700 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -745.480564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.480564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.080564 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -189.923 Base-Backbone interact. energy: 0.352 local terms energy: -207.092065 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -713.187036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.187036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787036 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -176.293 Base-Backbone interact. energy: 0.624 local terms energy: -185.101678 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -690.222590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.222590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.022590 (E_RNA) where: Base-Base interactions energy: -387.092 where: short stacking energy: -179.213 Base-Backbone interact. energy: -0.581 local terms energy: -187.349460 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -996.031799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.031799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.431799 (E_RNA) where: Base-Base interactions energy: -609.814 where: short stacking energy: -263.940 Base-Backbone interact. energy: -1.417 local terms energy: -264.201432 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -989.274028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.274028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.674028 (E_RNA) where: Base-Base interactions energy: -604.597 where: short stacking energy: -273.200 Base-Backbone interact. energy: -0.552 local terms energy: -263.524513 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -75.717 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -967.231393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.231393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.831393 (E_RNA) where: Base-Base interactions energy: -577.456 where: short stacking energy: -266.016 Base-Backbone interact. energy: -0.248 local terms energy: -267.127454 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -937.043031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.043031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.243031 (E_RNA) where: Base-Base interactions energy: -581.769 where: short stacking energy: -267.439 Base-Backbone interact. energy: 5.558 local terms energy: -242.031775 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -64.188 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -831.414571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.414571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.014571 (E_RNA) where: Base-Base interactions energy: -467.473 where: short stacking energy: -223.044 Base-Backbone interact. energy: 0.529 local terms energy: -242.070357 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -784.127748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.127748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.127748 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -205.460 Base-Backbone interact. energy: -0.535 local terms energy: -229.962477 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -773.902287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.902287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.502287 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -199.937 Base-Backbone interact. energy: -0.619 local terms energy: -238.210295 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -733.472305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.472305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.872305 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -168.426 Base-Backbone interact. energy: 2.068 local terms energy: -208.706350 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -707.529297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.529297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329297 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -175.034 Base-Backbone interact. energy: -0.759 local terms energy: -197.184389 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -699.103637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.103637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.503637 (E_RNA) where: Base-Base interactions energy: -391.880 where: short stacking energy: -180.647 Base-Backbone interact. energy: -0.629 local terms energy: -185.994698 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1016.899024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.899024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.499024 (E_RNA) where: Base-Base interactions energy: -620.044 where: short stacking energy: -291.521 Base-Backbone interact. energy: -0.389 local terms energy: -274.066087 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -77.962 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -985.523194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.523194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.923194 (E_RNA) where: Base-Base interactions energy: -598.676 where: short stacking energy: -257.016 Base-Backbone interact. energy: -1.083 local terms energy: -265.164230 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -930.718615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.718615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.318615 (E_RNA) where: Base-Base interactions energy: -554.232 where: short stacking energy: -232.968 Base-Backbone interact. energy: -2.634 local terms energy: -251.453078 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -947.005107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.005107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.605107 (E_RNA) where: Base-Base interactions energy: -561.169 where: short stacking energy: -262.130 Base-Backbone interact. energy: -1.810 local terms energy: -261.626239 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -76.744 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -791.264861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.264861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.864861 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -223.274 Base-Backbone interact. energy: -1.012 local terms energy: -221.332440 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -789.961209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.961209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.361209 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -200.317 Base-Backbone interact. energy: 0.436 local terms energy: -234.528640 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -771.281468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.281468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.881468 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -199.691 Base-Backbone interact. energy: 0.044 local terms energy: -219.417337 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -736.422358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.422358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.822358 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -184.579 Base-Backbone interact. energy: -0.202 local terms energy: -208.673991 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -691.443358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.443358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.843358 (E_RNA) where: Base-Base interactions energy: -374.985 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.726 local terms energy: -195.131883 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -696.504813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.504813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.904813 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.308 local terms energy: -180.768127 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1015.544177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.544177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.144177 (E_RNA) where: Base-Base interactions energy: -622.676 where: short stacking energy: -272.953 Base-Backbone interact. energy: -0.771 local terms energy: -269.696724 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -76.077 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -966.702585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.702585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.102585 (E_RNA) where: Base-Base interactions energy: -589.231 where: short stacking energy: -257.402 Base-Backbone interact. energy: -0.425 local terms energy: -256.447149 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -960.495030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.495030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.095030 (E_RNA) where: Base-Base interactions energy: -593.514 where: short stacking energy: -267.468 Base-Backbone interact. energy: -0.082 local terms energy: -244.498511 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -930.482252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.482252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.682252 (E_RNA) where: Base-Base interactions energy: -548.816 where: short stacking energy: -252.021 Base-Backbone interact. energy: -1.609 local terms energy: -261.257808 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -788.894000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.894000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.494000 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -217.329 Base-Backbone interact. energy: -0.532 local terms energy: -241.572813 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -773.534205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.534205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.734205 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -186.531 Base-Backbone interact. energy: -2.236 local terms energy: -222.721200 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -770.391172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.391172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.791172 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -195.509 Base-Backbone interact. energy: -0.600 local terms energy: -230.251295 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -713.318445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.318445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718445 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -152.639 Base-Backbone interact. energy: -1.421 local terms energy: -206.850139 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -690.974039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.974039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374039 (E_RNA) where: Base-Base interactions energy: -370.501 where: short stacking energy: -168.545 Base-Backbone interact. energy: 0.870 local terms energy: -200.742496 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -696.049260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.049260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449260 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.348 local terms energy: -200.363934 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -993.158335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.158335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.758335 (E_RNA) where: Base-Base interactions energy: -592.433 where: short stacking energy: -258.835 Base-Backbone interact. energy: -0.539 local terms energy: -277.786571 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -72.492 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -981.655117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.655117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.655117 (E_RNA) where: Base-Base interactions energy: -598.366 where: short stacking energy: -254.065 Base-Backbone interact. energy: -4.286 local terms energy: -262.003588 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -66.251 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -954.540537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.540537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.740537 (E_RNA) where: Base-Base interactions energy: -587.249 where: short stacking energy: -244.085 Base-Backbone interact. energy: -0.753 local terms energy: -247.738290 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -931.246553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.246553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.246553 (E_RNA) where: Base-Base interactions energy: -558.262 where: short stacking energy: -254.305 Base-Backbone interact. energy: -1.081 local terms energy: -254.903878 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -75.133 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -788.046534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.046534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.446534 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -198.350 Base-Backbone interact. energy: 1.443 local terms energy: -226.894649 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -763.759415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.759415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.159415 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -182.286 Base-Backbone interact. energy: -0.208 local terms energy: -218.194799 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -744.324872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.324872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.724872 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -211.748 Base-Backbone interact. energy: 1.360 local terms energy: -208.178213 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -745.841751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.841751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.241751 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -198.065 Base-Backbone interact. energy: 0.862 local terms energy: -215.529971 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -705.853789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.853789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053789 (E_RNA) where: Base-Base interactions energy: -399.712 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.254 local terms energy: -187.087197 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -702.907852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.907852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107852 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -165.503 Base-Backbone interact. energy: -1.898 local terms energy: -201.376840 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -992.039783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.039783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.439783 (E_RNA) where: Base-Base interactions energy: -597.742 where: short stacking energy: -277.605 Base-Backbone interact. energy: -0.665 local terms energy: -273.032523 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -72.603 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -969.454937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.454937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.854937 (E_RNA) where: Base-Base interactions energy: -590.814 where: short stacking energy: -258.718 Base-Backbone interact. energy: 0.757 local terms energy: -258.797521 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -61.665 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -947.207973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.207973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.607973 (E_RNA) where: Base-Base interactions energy: -567.820 where: short stacking energy: -250.767 Base-Backbone interact. energy: -0.105 local terms energy: -258.683046 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -925.217941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.217941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.817941 (E_RNA) where: Base-Base interactions energy: -547.902 where: short stacking energy: -248.255 Base-Backbone interact. energy: -0.854 local terms energy: -254.061474 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -73.837 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -785.722082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.722082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.922082 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -195.882 Base-Backbone interact. energy: 0.268 local terms energy: -231.140114 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -774.532858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.532858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.132858 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -213.443 Base-Backbone interact. energy: -0.070 local terms energy: -229.077371 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -770.239275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.239275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.439275 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -216.694 Base-Backbone interact. energy: -0.296 local terms energy: -214.807172 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -714.109563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.109563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709563 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -172.210 Base-Backbone interact. energy: -1.357 local terms energy: -201.759897 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -707.271108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.271108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671108 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -169.018 Base-Backbone interact. energy: -1.340 local terms energy: -191.918496 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -696.056132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.056132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.656132 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -183.990 Base-Backbone interact. energy: 0.785 local terms energy: -182.032202 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -998.269092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.269092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.869092 (E_RNA) where: Base-Base interactions energy: -598.460 where: short stacking energy: -271.447 Base-Backbone interact. energy: 0.169 local terms energy: -277.578703 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -85.421 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -972.073938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.073938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.673938 (E_RNA) where: Base-Base interactions energy: -605.660 where: short stacking energy: -264.805 Base-Backbone interact. energy: -2.209 local terms energy: -241.804860 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -970.451395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.451395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.451395 (E_RNA) where: Base-Base interactions energy: -583.873 where: short stacking energy: -248.905 Base-Backbone interact. energy: -0.702 local terms energy: -268.875676 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -72.106 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -949.929788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.929788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.329788 (E_RNA) where: Base-Base interactions energy: -577.034 where: short stacking energy: -246.555 Base-Backbone interact. energy: -0.191 local terms energy: -252.104914 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -785.013334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.013334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.413334 (E_RNA) where: Base-Base interactions energy: -442.088 where: short stacking energy: -207.785 Base-Backbone interact. energy: -0.715 local terms energy: -221.610637 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -768.038614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.038614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.438614 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -196.459 Base-Backbone interact. energy: -0.535 local terms energy: -226.473379 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -747.549342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.549342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.149342 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -204.113 Base-Backbone interact. energy: -0.026 local terms energy: -210.396979 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -723.019050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.019050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.419050 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -195.350 Base-Backbone interact. energy: 1.464 local terms energy: -184.671948 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -697.924184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.924184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924184 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -191.754 Base-Backbone interact. energy: -0.485 local terms energy: -176.710794 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -680.521276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.521276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121276 (E_RNA) where: Base-Base interactions energy: -366.095 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.551 local terms energy: -200.475220 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -994.590969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.590969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.990969 (E_RNA) where: Base-Base interactions energy: -596.048 where: short stacking energy: -261.496 Base-Backbone interact. energy: -0.532 local terms energy: -277.410260 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -82.108 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -963.167966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.167966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.167966 (E_RNA) where: Base-Base interactions energy: -574.434 where: short stacking energy: -247.957 Base-Backbone interact. energy: 1.369 local terms energy: -273.103791 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -948.667844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.667844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.867844 (E_RNA) where: Base-Base interactions energy: -586.364 where: short stacking energy: -253.994 Base-Backbone interact. energy: -2.793 local terms energy: -240.711067 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -924.796587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.796587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.796587 (E_RNA) where: Base-Base interactions energy: -548.241 where: short stacking energy: -221.905 Base-Backbone interact. energy: -1.820 local terms energy: -257.735908 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -795.569864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.569864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.569864 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -209.042 Base-Backbone interact. energy: -1.127 local terms energy: -236.340997 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -793.603044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.603044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.203044 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -222.635 Base-Backbone interact. energy: -0.947 local terms energy: -227.373753 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -755.333556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.333556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.533556 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -175.800 Base-Backbone interact. energy: 2.708 local terms energy: -224.430537 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -713.389113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.389113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589113 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -175.670 Base-Backbone interact. energy: -0.799 local terms energy: -201.158129 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -715.931527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.931527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.931527 (E_RNA) where: Base-Base interactions energy: -395.839 where: short stacking energy: -174.865 Base-Backbone interact. energy: -1.389 local terms energy: -201.703407 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -704.729769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.729769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129769 (E_RNA) where: Base-Base interactions energy: -383.529 where: short stacking energy: -163.576 Base-Backbone interact. energy: 1.455 local terms energy: -202.056117 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1012.557200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.557200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.157200 (E_RNA) where: Base-Base interactions energy: -615.150 where: short stacking energy: -270.534 Base-Backbone interact. energy: -0.097 local terms energy: -274.910291 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -959.328570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.328570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.328570 (E_RNA) where: Base-Base interactions energy: -585.506 where: short stacking energy: -252.960 Base-Backbone interact. energy: -1.703 local terms energy: -255.120125 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -958.616694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.616694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.216694 (E_RNA) where: Base-Base interactions energy: -569.863 where: short stacking energy: -247.226 Base-Backbone interact. energy: 2.112 local terms energy: -268.465888 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -63.095 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -936.485994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.485994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.885994 (E_RNA) where: Base-Base interactions energy: -560.856 where: short stacking energy: -243.496 Base-Backbone interact. energy: -0.809 local terms energy: -254.220924 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -879.366276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.366276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.966276 (E_RNA) where: Base-Base interactions energy: -511.244 where: short stacking energy: -242.624 Base-Backbone interact. energy: 2.490 local terms energy: -248.212323 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -71.225 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -756.792817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.792817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.392817 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -206.945 Base-Backbone interact. energy: -1.147 local terms energy: -199.816901 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -764.487740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.487740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.087740 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -198.369 Base-Backbone interact. energy: 2.584 local terms energy: -214.549319 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -753.133473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.133473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.333473 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -209.050 Base-Backbone interact. energy: 0.788 local terms energy: -202.316875 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -688.341729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.341729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.741729 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -158.514 Base-Backbone interact. energy: -1.057 local terms energy: -187.606887 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -700.144644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.144644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344644 (E_RNA) where: Base-Base interactions energy: -396.046 where: short stacking energy: -174.528 Base-Backbone interact. energy: -1.648 local terms energy: -183.650645 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1013.053606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.053606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.653606 (E_RNA) where: Base-Base interactions energy: -604.558 where: short stacking energy: -272.047 Base-Backbone interact. energy: -0.726 local terms energy: -285.369946 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -79.141 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -976.579044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.579044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.179044 (E_RNA) where: Base-Base interactions energy: -588.034 where: short stacking energy: -270.833 Base-Backbone interact. energy: 0.774 local terms energy: -266.919239 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -961.142995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.142995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.542995 (E_RNA) where: Base-Base interactions energy: -591.025 where: short stacking energy: -251.809 Base-Backbone interact. energy: -2.195 local terms energy: -247.323181 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -922.815755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.815755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.415755 (E_RNA) where: Base-Base interactions energy: -544.770 where: short stacking energy: -254.316 Base-Backbone interact. energy: -0.971 local terms energy: -254.674656 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -900.441481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.441481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.641481 (E_RNA) where: Base-Base interactions energy: -542.676 where: short stacking energy: -222.014 Base-Backbone interact. energy: -0.954 local terms energy: -238.011880 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -753.385110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.385110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.985110 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -189.057 Base-Backbone interact. energy: 1.634 local terms energy: -218.690485 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -738.039792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.039792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.639792 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -187.349 Base-Backbone interact. energy: -0.978 local terms energy: -207.148551 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -722.596948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.596948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.396948 (E_RNA) where: Base-Base interactions energy: -403.208 where: short stacking energy: -176.187 Base-Backbone interact. energy: -2.001 local terms energy: -202.188017 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -702.052856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.052856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.452856 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -158.365 Base-Backbone interact. energy: -1.656 local terms energy: -215.764058 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -692.164175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.164175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564175 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -153.313 Base-Backbone interact. energy: 0.920 local terms energy: -197.146160 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1012.052204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.052204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.652204 (E_RNA) where: Base-Base interactions energy: -615.435 where: short stacking energy: -277.140 Base-Backbone interact. energy: -0.223 local terms energy: -273.994112 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -45.814 tors. eta vs tors. theta energy: -81.413 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -972.028911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.028911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.628911 (E_RNA) where: Base-Base interactions energy: -588.189 where: short stacking energy: -267.304 Base-Backbone interact. energy: 1.038 local terms energy: -262.477881 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -76.079 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -952.714556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.714556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.114556 (E_RNA) where: Base-Base interactions energy: -582.718 where: short stacking energy: -259.921 Base-Backbone interact. energy: -0.985 local terms energy: -248.411536 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -914.250220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.250220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.650220 (E_RNA) where: Base-Base interactions energy: -541.931 where: short stacking energy: -248.062 Base-Backbone interact. energy: 1.777 local terms energy: -253.496328 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -906.152760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.152760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.752760 (E_RNA) where: Base-Base interactions energy: -538.779 where: short stacking energy: -229.924 Base-Backbone interact. energy: -0.447 local terms energy: -244.526645 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -757.687489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.687489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.087489 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -184.984 Base-Backbone interact. energy: -0.980 local terms energy: -228.819136 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -730.953225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.953225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.153225 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -194.615 Base-Backbone interact. energy: 7.090 local terms energy: -205.957753 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -735.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.667368 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -177.758 Base-Backbone interact. energy: 1.226 local terms energy: -203.403626 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -711.488649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.488649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.088649 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -173.645 Base-Backbone interact. energy: 0.108 local terms energy: -178.565653 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -673.893787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.893787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.693787 (E_RNA) where: Base-Base interactions energy: -371.408 where: short stacking energy: -143.481 Base-Backbone interact. energy: 1.757 local terms energy: -189.043211 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1000.308221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.308221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.908221 (E_RNA) where: Base-Base interactions energy: -590.675 where: short stacking energy: -269.072 Base-Backbone interact. energy: -1.098 local terms energy: -286.134861 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -73.724 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -947.471024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.471024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.871024 (E_RNA) where: Base-Base interactions energy: -582.596 where: short stacking energy: -236.862 Base-Backbone interact. energy: 3.950 local terms energy: -248.224886 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -963.333398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.333398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.533398 (E_RNA) where: Base-Base interactions energy: -582.813 where: short stacking energy: -266.325 Base-Backbone interact. energy: 0.448 local terms energy: -262.168799 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -77.344 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -925.483462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.483462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.883462 (E_RNA) where: Base-Base interactions energy: -564.141 where: short stacking energy: -244.812 Base-Backbone interact. energy: 0.975 local terms energy: -241.717119 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -861.677388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.677388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.277388 (E_RNA) where: Base-Base interactions energy: -509.558 where: short stacking energy: -237.282 Base-Backbone interact. energy: -0.433 local terms energy: -229.285991 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -740.524467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.524467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.924467 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -177.792 Base-Backbone interact. energy: -1.696 local terms energy: -202.079452 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -736.044827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.044827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.644827 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -176.784 Base-Backbone interact. energy: -0.639 local terms energy: -211.352611 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -718.319743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.319743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.519743 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.538 local terms energy: -191.654527 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -722.822976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.822976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222976 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -173.083 Base-Backbone interact. energy: 0.475 local terms energy: -204.763412 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -696.461245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.461245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861245 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -166.849 Base-Backbone interact. energy: -1.010 local terms energy: -187.908020 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1016.884969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.884969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.484969 (E_RNA) where: Base-Base interactions energy: -614.224 where: short stacking energy: -278.385 Base-Backbone interact. energy: -0.693 local terms energy: -279.567779 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -80.874 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -947.307970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.307970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.307970 (E_RNA) where: Base-Base interactions energy: -590.534 where: short stacking energy: -244.708 Base-Backbone interact. energy: -0.860 local terms energy: -238.913516 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -60.721 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -956.142348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.142348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.742348 (E_RNA) where: Base-Base interactions energy: -569.827 where: short stacking energy: -247.589 Base-Backbone interact. energy: -1.354 local terms energy: -262.562060 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -923.429524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.429524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.029524 (E_RNA) where: Base-Base interactions energy: -568.278 where: short stacking energy: -238.732 Base-Backbone interact. energy: -0.214 local terms energy: -232.537330 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -870.355802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.355802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.755802 (E_RNA) where: Base-Base interactions energy: -515.059 where: short stacking energy: -232.804 Base-Backbone interact. energy: -0.319 local terms energy: -234.378755 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -766.097667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.097667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.497667 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -191.339 Base-Backbone interact. energy: -0.951 local terms energy: -213.750396 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -781.941906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.941906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.341906 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -221.456 Base-Backbone interact. energy: -1.610 local terms energy: -214.632343 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -728.160919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.160919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.760919 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -191.100 Base-Backbone interact. energy: -0.422 local terms energy: -193.865765 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -732.462779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.462779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862779 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -179.033 Base-Backbone interact. energy: 0.132 local terms energy: -191.538799 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -684.564026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.564026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164026 (E_RNA) where: Base-Base interactions energy: -395.900 where: short stacking energy: -168.679 Base-Backbone interact. energy: 1.218 local terms energy: -167.481530 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1008.695703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.695703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.295703 (E_RNA) where: Base-Base interactions energy: -608.481 where: short stacking energy: -266.564 Base-Backbone interact. energy: -0.520 local terms energy: -277.293963 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -958.033558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.033558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.833558 (E_RNA) where: Base-Base interactions energy: -579.264 where: short stacking energy: -248.477 Base-Backbone interact. energy: -2.143 local terms energy: -261.426287 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -936.864898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.864898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.264898 (E_RNA) where: Base-Base interactions energy: -558.019 where: short stacking energy: -239.749 Base-Backbone interact. energy: 2.188 local terms energy: -260.433285 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -66.590 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -937.552236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.552236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.952236 (E_RNA) where: Base-Base interactions energy: -578.703 where: short stacking energy: -246.495 Base-Backbone interact. energy: 0.474 local terms energy: -238.723111 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -860.015604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.015604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.615604 (E_RNA) where: Base-Base interactions energy: -489.589 where: short stacking energy: -229.781 Base-Backbone interact. energy: -0.398 local terms energy: -247.628652 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -802.391025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.391025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.791025 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -217.749 Base-Backbone interact. energy: -0.547 local terms energy: -233.262545 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -729.777150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.777150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.177150 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -176.942 Base-Backbone interact. energy: -2.925 local terms energy: -206.113957 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -732.355769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.355769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.755769 (E_RNA) where: Base-Base interactions energy: -394.846 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.351 local terms energy: -216.558443 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -705.166599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.166599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.766599 (E_RNA) where: Base-Base interactions energy: -392.743 where: short stacking energy: -182.787 Base-Backbone interact. energy: 1.470 local terms energy: -191.492901 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -691.783604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.783604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183604 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -162.420 Base-Backbone interact. energy: -1.895 local terms energy: -197.883376 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1020.747352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.747352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.147352 (E_RNA) where: Base-Base interactions energy: -615.493 where: short stacking energy: -276.406 Base-Backbone interact. energy: -1.007 local terms energy: -283.647182 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -79.193 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -947.661665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.661665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.861665 (E_RNA) where: Base-Base interactions energy: -581.855 where: short stacking energy: -239.401 Base-Backbone interact. energy: 1.576 local terms energy: -248.582590 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -972.077620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.077620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.677620 (E_RNA) where: Base-Base interactions energy: -587.939 where: short stacking energy: -261.244 Base-Backbone interact. energy: 0.974 local terms energy: -262.711985 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -70.585 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -909.862187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.862187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.462187 (E_RNA) where: Base-Base interactions energy: -537.947 where: short stacking energy: -221.702 Base-Backbone interact. energy: 0.227 local terms energy: -249.742786 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -69.670 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -879.711748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.711748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.111748 (E_RNA) where: Base-Base interactions energy: -506.378 where: short stacking energy: -229.095 Base-Backbone interact. energy: -0.287 local terms energy: -252.447259 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -764.790894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.790894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.390894 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -190.332 Base-Backbone interact. energy: -0.740 local terms energy: -226.451793 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -752.074786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.074786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.274786 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -185.590 Base-Backbone interact. energy: -1.832 local terms energy: -216.107424 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -737.443459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.443459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.643459 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -192.313 Base-Backbone interact. energy: 7.602 local terms energy: -195.560382 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -714.103693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.103693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703693 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -175.464 Base-Backbone interact. energy: -1.225 local terms energy: -197.490024 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -672.323677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.323677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.723677 (E_RNA) where: Base-Base interactions energy: -378.594 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.916 local terms energy: -181.213365 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1024.152406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.152406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.752406 (E_RNA) where: Base-Base interactions energy: -614.735 where: short stacking energy: -279.630 Base-Backbone interact. energy: 0.461 local terms energy: -287.478447 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -64.680 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -81.205 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -998.003248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.003248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.603248 (E_RNA) where: Base-Base interactions energy: -605.281 where: short stacking energy: -279.061 Base-Backbone interact. energy: -0.956 local terms energy: -269.366399 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -46.571 tors. eta vs tors. theta energy: -65.911 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -932.263567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.263567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.063567 (E_RNA) where: Base-Base interactions energy: -573.779 where: short stacking energy: -246.222 Base-Backbone interact. energy: -0.770 local terms energy: -242.515022 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -916.419602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.419602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.419602 (E_RNA) where: Base-Base interactions energy: -537.729 where: short stacking energy: -235.984 Base-Backbone interact. energy: -0.546 local terms energy: -261.145400 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -894.808571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.808571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.808571 (E_RNA) where: Base-Base interactions energy: -523.098 where: short stacking energy: -251.670 Base-Backbone interact. energy: 1.925 local terms energy: -256.634661 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -755.639931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.639931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.839931 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -195.457 Base-Backbone interact. energy: 0.539 local terms energy: -219.571912 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -749.520613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.520613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.520613 (E_RNA) where: Base-Base interactions energy: -399.779 where: short stacking energy: -190.556 Base-Backbone interact. energy: 3.021 local terms energy: -235.762646 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -733.861168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.861168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.061168 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -172.736 Base-Backbone interact. energy: -1.501 local terms energy: -199.408406 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -717.363644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.363644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.363644 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -199.673 Base-Backbone interact. energy: 0.967 local terms energy: -187.633118 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -686.960082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.960082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560082 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.453 local terms energy: -187.148007 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -988.939354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.939354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.539354 (E_RNA) where: Base-Base interactions energy: -592.564 where: short stacking energy: -275.896 Base-Backbone interact. energy: -0.487 local terms energy: -273.487990 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -72.157 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -956.153064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.153064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.353064 (E_RNA) where: Base-Base interactions energy: -580.129 where: short stacking energy: -252.003 Base-Backbone interact. energy: -1.323 local terms energy: -255.901496 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -969.623983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.623983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.423983 (E_RNA) where: Base-Base interactions energy: -609.979 where: short stacking energy: -259.718 Base-Backbone interact. energy: -1.076 local terms energy: -243.368903 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -926.250342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.250342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.250342 (E_RNA) where: Base-Base interactions energy: -548.678 where: short stacking energy: -257.492 Base-Backbone interact. energy: -1.170 local terms energy: -259.402107 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -75.648 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -924.094621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.094621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.694621 (E_RNA) where: Base-Base interactions energy: -543.582 where: short stacking energy: -241.779 Base-Backbone interact. energy: 1.391 local terms energy: -259.504106 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -750.058483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.058483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.258483 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -192.572 Base-Backbone interact. energy: -0.775 local terms energy: -208.164753 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -776.112780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.112780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.712780 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -212.283 Base-Backbone interact. energy: -0.783 local terms energy: -216.509388 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -754.193525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.193525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.393525 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -199.391 Base-Backbone interact. energy: 0.556 local terms energy: -212.206971 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -695.904791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.904791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304791 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -187.752 Base-Backbone interact. energy: -1.752 local terms energy: -180.071703 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -678.159581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.159581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.559581 (E_RNA) where: Base-Base interactions energy: -384.201 where: short stacking energy: -164.364 Base-Backbone interact. energy: 1.002 local terms energy: -174.360109 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1013.038275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.038275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.438275 (E_RNA) where: Base-Base interactions energy: -611.652 where: short stacking energy: -263.507 Base-Backbone interact. energy: -0.160 local terms energy: -280.626533 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -78.878 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -981.489731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.489731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.089731 (E_RNA) where: Base-Base interactions energy: -594.330 where: short stacking energy: -264.888 Base-Backbone interact. energy: -1.148 local terms energy: -263.611925 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -943.119815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.119815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.119815 (E_RNA) where: Base-Base interactions energy: -575.261 where: short stacking energy: -240.935 Base-Backbone interact. energy: -1.185 local terms energy: -249.674143 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -920.601576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.601576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.801576 (E_RNA) where: Base-Base interactions energy: -540.107 where: short stacking energy: -244.264 Base-Backbone interact. energy: -0.916 local terms energy: -260.779462 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -914.049512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.049512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.649512 (E_RNA) where: Base-Base interactions energy: -551.734 where: short stacking energy: -248.161 Base-Backbone interact. energy: -0.184 local terms energy: -239.731601 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -776.093705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.093705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.693705 (E_RNA) where: Base-Base interactions energy: -452.530 where: short stacking energy: -220.207 Base-Backbone interact. energy: 0.674 local terms energy: -201.837464 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -744.499985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.499985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.899985 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -213.486 Base-Backbone interact. energy: 4.375 local terms energy: -194.579745 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -746.278381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.278381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.878381 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -203.251 Base-Backbone interact. energy: -0.225 local terms energy: -201.848211 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -691.867841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.867841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867841 (E_RNA) where: Base-Base interactions energy: -383.375 where: short stacking energy: -181.431 Base-Backbone interact. energy: -1.085 local terms energy: -190.407193 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -704.749682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.749682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349682 (E_RNA) where: Base-Base interactions energy: -390.677 where: short stacking energy: -177.218 Base-Backbone interact. energy: -1.585 local terms energy: -190.088128 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -992.254123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.254123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.854123 (E_RNA) where: Base-Base interactions energy: -586.707 where: short stacking energy: -265.254 Base-Backbone interact. energy: 0.833 local terms energy: -283.980299 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -75.042 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -989.949839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.949839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.549839 (E_RNA) where: Base-Base interactions energy: -605.704 where: short stacking energy: -275.620 Base-Backbone interact. energy: -0.809 local terms energy: -261.036981 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -935.214567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.214567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.814567 (E_RNA) where: Base-Base interactions energy: -548.229 where: short stacking energy: -255.857 Base-Backbone interact. energy: -0.631 local terms energy: -263.955233 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -929.751271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.751271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.351271 (E_RNA) where: Base-Base interactions energy: -581.809 where: short stacking energy: -240.913 Base-Backbone interact. energy: -1.122 local terms energy: -233.420940 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -870.992166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.992166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.392166 (E_RNA) where: Base-Base interactions energy: -514.853 where: short stacking energy: -220.770 Base-Backbone interact. energy: -0.523 local terms energy: -235.016394 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -65.062 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -789.518956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.518956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.918956 (E_RNA) where: Base-Base interactions energy: -446.980 where: short stacking energy: -211.982 Base-Backbone interact. energy: -0.035 local terms energy: -221.904278 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -736.336558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.336558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.936558 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -188.704 Base-Backbone interact. energy: -0.734 local terms energy: -202.691262 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -724.932738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.932738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532738 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.595 local terms energy: -233.860218 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -703.994960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.994960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194960 (E_RNA) where: Base-Base interactions energy: -379.712 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.219 local terms energy: -205.264054 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -694.760887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.760887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.360887 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -171.387 Base-Backbone interact. energy: 0.475 local terms energy: -194.138957 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1009.142765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.142765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.742765 (E_RNA) where: Base-Base interactions energy: -613.037 where: short stacking energy: -259.941 Base-Backbone interact. energy: -0.264 local terms energy: -273.442242 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -74.568 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -968.098483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.098483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.698483 (E_RNA) where: Base-Base interactions energy: -578.487 where: short stacking energy: -250.765 Base-Backbone interact. energy: -2.771 local terms energy: -264.441046 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -954.035687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.035687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.435687 (E_RNA) where: Base-Base interactions energy: -561.717 where: short stacking energy: -264.772 Base-Backbone interact. energy: -0.650 local terms energy: -271.068179 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -77.918 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -928.972628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.972628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.572628 (E_RNA) where: Base-Base interactions energy: -546.346 where: short stacking energy: -252.811 Base-Backbone interact. energy: 0.453 local terms energy: -260.679884 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -74.609 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -885.115023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.115023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.915023 (E_RNA) where: Base-Base interactions energy: -534.931 where: short stacking energy: -213.474 Base-Backbone interact. energy: -0.454 local terms energy: -234.529319 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -785.824819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.824819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.224819 (E_RNA) where: Base-Base interactions energy: -446.655 where: short stacking energy: -205.218 Base-Backbone interact. energy: -0.922 local terms energy: -217.648699 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -779.996727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.996727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.196727 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -208.071 Base-Backbone interact. energy: -0.256 local terms energy: -221.022302 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -731.102112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.102112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.502112 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -200.748 Base-Backbone interact. energy: -1.828 local terms energy: -196.461234 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -711.461008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.461008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.661008 (E_RNA) where: Base-Base interactions energy: -388.140 where: short stacking energy: -177.475 Base-Backbone interact. energy: -0.267 local terms energy: -204.253926 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -678.944258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.944258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944258 (E_RNA) where: Base-Base interactions energy: -368.040 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.339 local terms energy: -193.565678 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1013.191774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.191774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.591774 (E_RNA) where: Base-Base interactions energy: -622.766 where: short stacking energy: -263.455 Base-Backbone interact. energy: -0.650 local terms energy: -269.176368 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -968.330976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.330976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.930976 (E_RNA) where: Base-Base interactions energy: -594.519 where: short stacking energy: -241.550 Base-Backbone interact. energy: -1.003 local terms energy: -250.409084 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -939.135599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.135599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.735599 (E_RNA) where: Base-Base interactions energy: -545.719 where: short stacking energy: -258.948 Base-Backbone interact. energy: 1.101 local terms energy: -272.118133 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -81.461 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -934.041364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.041364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.241364 (E_RNA) where: Base-Base interactions energy: -543.770 where: short stacking energy: -248.369 Base-Backbone interact. energy: -1.115 local terms energy: -270.357057 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -76.171 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -860.001018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.001018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.601018 (E_RNA) where: Base-Base interactions energy: -517.493 where: short stacking energy: -207.312 Base-Backbone interact. energy: 0.142 local terms energy: -229.249885 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -769.594659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.594659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.594659 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -192.368 Base-Backbone interact. energy: -0.134 local terms energy: -221.426352 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -757.329367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.329367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.329367 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -192.651 Base-Backbone interact. energy: 0.514 local terms energy: -225.297802 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -733.588227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.588227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188227 (E_RNA) where: Base-Base interactions energy: -390.139 where: short stacking energy: -182.551 Base-Backbone interact. energy: 2.096 local terms energy: -223.145433 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -698.715678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.715678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115678 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -166.121 Base-Backbone interact. energy: 0.990 local terms energy: -171.942662 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -663.906314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.906314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.106314 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -158.593 Base-Backbone interact. energy: 1.122 local terms energy: -171.690192 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1020.603589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.603589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.203589 (E_RNA) where: Base-Base interactions energy: -620.636 where: short stacking energy: -272.368 Base-Backbone interact. energy: 0.859 local terms energy: -278.426091 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -70.283 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -962.083108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.083108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.283108 (E_RNA) where: Base-Base interactions energy: -571.164 where: short stacking energy: -256.423 Base-Backbone interact. energy: -0.183 local terms energy: -271.936011 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -75.841 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -926.030385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.030385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.630385 (E_RNA) where: Base-Base interactions energy: -567.578 where: short stacking energy: -236.247 Base-Backbone interact. energy: 0.122 local terms energy: -236.174364 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -973.638657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.638657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.038657 (E_RNA) where: Base-Base interactions energy: -587.680 where: short stacking energy: -275.840 Base-Backbone interact. energy: -1.692 local terms energy: -263.666063 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -881.858033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.858033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.258033 (E_RNA) where: Base-Base interactions energy: -546.788 where: short stacking energy: -226.986 Base-Backbone interact. energy: -1.367 local terms energy: -222.103927 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -762.116972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.116972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.516972 (E_RNA) where: Base-Base interactions energy: -414.877 where: short stacking energy: -196.540 Base-Backbone interact. energy: -0.886 local terms energy: -225.754148 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -752.873756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.873756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.073756 (E_RNA) where: Base-Base interactions energy: -419.928 where: short stacking energy: -195.179 Base-Backbone interact. energy: -0.210 local terms energy: -213.935567 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -742.065229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.065229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.665229 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -194.177 Base-Backbone interact. energy: 0.604 local terms energy: -210.643642 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -694.901432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.901432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301432 (E_RNA) where: Base-Base interactions energy: -387.241 where: short stacking energy: -180.851 Base-Backbone interact. energy: 1.603 local terms energy: -188.663600 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -680.054778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.054778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.454778 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.377 local terms energy: -170.284534 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1027.774225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.774225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.174225 (E_RNA) where: Base-Base interactions energy: -625.452 where: short stacking energy: -276.654 Base-Backbone interact. energy: -3.025 local terms energy: -278.697451 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -76.456 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -969.963267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.963267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.363267 (E_RNA) where: Base-Base interactions energy: -589.828 where: short stacking energy: -265.368 Base-Backbone interact. energy: -0.136 local terms energy: -259.399808 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -936.270476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.270476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.870476 (E_RNA) where: Base-Base interactions energy: -566.739 where: short stacking energy: -256.448 Base-Backbone interact. energy: 0.342 local terms energy: -247.473795 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -966.010991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.010991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.410991 (E_RNA) where: Base-Base interactions energy: -592.301 where: short stacking energy: -265.806 Base-Backbone interact. energy: -0.132 local terms energy: -252.977800 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -872.892287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.892287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.292287 (E_RNA) where: Base-Base interactions energy: -539.741 where: short stacking energy: -218.046 Base-Backbone interact. energy: -2.711 local terms energy: -218.840034 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -777.120274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.120274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.520274 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -206.853 Base-Backbone interact. energy: -1.152 local terms energy: -219.221198 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -771.535069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.535069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.935069 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -188.601 Base-Backbone interact. energy: -0.387 local terms energy: -229.932173 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -726.286327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.286327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.686327 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -186.107 Base-Backbone interact. energy: 4.052 local terms energy: -207.813478 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -688.321585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.321585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.521585 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.903 local terms energy: -186.128696 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -696.819216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.819216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419216 (E_RNA) where: Base-Base interactions energy: -383.193 where: short stacking energy: -164.111 Base-Backbone interact. energy: 0.162 local terms energy: -191.388058 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1016.499139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.499139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.099139 (E_RNA) where: Base-Base interactions energy: -620.722 where: short stacking energy: -274.877 Base-Backbone interact. energy: 0.823 local terms energy: -274.200130 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -974.330766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.330766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.930766 (E_RNA) where: Base-Base interactions energy: -583.103 where: short stacking energy: -282.342 Base-Backbone interact. energy: -0.445 local terms energy: -268.383095 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -80.386 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -937.106470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.106470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.706470 (E_RNA) where: Base-Base interactions energy: -552.061 where: short stacking energy: -239.317 Base-Backbone interact. energy: -1.590 local terms energy: -261.054819 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -921.624814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.624814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.024814 (E_RNA) where: Base-Base interactions energy: -548.393 where: short stacking energy: -218.277 Base-Backbone interact. energy: 0.424 local terms energy: -253.055233 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -70.686 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -892.555970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.555970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.155970 (E_RNA) where: Base-Base interactions energy: -542.109 where: short stacking energy: -229.572 Base-Backbone interact. energy: -0.033 local terms energy: -237.013828 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -798.049913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.049913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.649913 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -200.872 Base-Backbone interact. energy: -0.259 local terms energy: -234.989268 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -741.840815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.840815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.240815 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -195.321 Base-Backbone interact. energy: 0.408 local terms energy: -205.847297 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -732.382275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.382275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.782275 (E_RNA) where: Base-Base interactions energy: -398.307 where: short stacking energy: -177.256 Base-Backbone interact. energy: 0.866 local terms energy: -214.341424 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -709.070649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.070649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.670649 (E_RNA) where: Base-Base interactions energy: -386.594 where: short stacking energy: -163.737 Base-Backbone interact. energy: 0.108 local terms energy: -200.184433 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -679.741346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.741346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141346 (E_RNA) where: Base-Base interactions energy: -360.194 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.985 local terms energy: -197.962563 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1006.764930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.764930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.364930 (E_RNA) where: Base-Base interactions energy: -615.291 where: short stacking energy: -264.221 Base-Backbone interact. energy: -0.629 local terms energy: -268.445686 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -72.993 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -977.738646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.738646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.338646 (E_RNA) where: Base-Base interactions energy: -567.946 where: short stacking energy: -250.496 Base-Backbone interact. energy: 0.887 local terms energy: -288.279545 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -954.123367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.123367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.523367 (E_RNA) where: Base-Base interactions energy: -566.111 where: short stacking energy: -250.120 Base-Backbone interact. energy: -1.078 local terms energy: -266.333945 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -907.502470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.502470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.902470 (E_RNA) where: Base-Base interactions energy: -540.851 where: short stacking energy: -252.406 Base-Backbone interact. energy: -1.005 local terms energy: -245.047160 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -806.721429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.721429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.921429 (E_RNA) where: Base-Base interactions energy: -459.216 where: short stacking energy: -215.529 Base-Backbone interact. energy: -0.493 local terms energy: -228.212151 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -850.012582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.012582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.212582 (E_RNA) where: Base-Base interactions energy: -525.695 where: short stacking energy: -194.975 Base-Backbone interact. energy: 5.794 local terms energy: -211.311774 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -761.632897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.632897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.032897 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -196.510 Base-Backbone interact. energy: -0.544 local terms energy: -221.519572 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -709.793489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.793489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.393489 (E_RNA) where: Base-Base interactions energy: -383.100 where: short stacking energy: -162.387 Base-Backbone interact. energy: 2.655 local terms energy: -206.948503 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -677.501539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.501539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901539 (E_RNA) where: Base-Base interactions energy: -355.125 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.887 local terms energy: -200.889534 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -705.875462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.875462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.275462 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -169.570 Base-Backbone interact. energy: 1.273 local terms energy: -179.931596 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1002.940493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.940493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.540493 (E_RNA) where: Base-Base interactions energy: -615.173 where: short stacking energy: -262.676 Base-Backbone interact. energy: -1.934 local terms energy: -263.433460 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -70.798 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -962.423799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.423799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.623799 (E_RNA) where: Base-Base interactions energy: -565.121 where: short stacking energy: -255.589 Base-Backbone interact. energy: -1.030 local terms energy: -277.471942 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -63.793 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -73.902 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -951.084189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.084189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.684189 (E_RNA) where: Base-Base interactions energy: -576.882 where: short stacking energy: -244.365 Base-Backbone interact. energy: -0.707 local terms energy: -251.095445 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -901.357325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.357325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.957325 (E_RNA) where: Base-Base interactions energy: -530.824 where: short stacking energy: -234.447 Base-Backbone interact. energy: -2.278 local terms energy: -245.855737 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -59.025 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -837.209438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.209438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.409438 (E_RNA) where: Base-Base interactions energy: -484.199 where: short stacking energy: -234.102 Base-Backbone interact. energy: -0.235 local terms energy: -233.975224 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -841.305295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.305295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.905295 (E_RNA) where: Base-Base interactions energy: -511.048 where: short stacking energy: -205.398 Base-Backbone interact. energy: -2.388 local terms energy: -205.469640 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -772.824338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.824338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.824338 (E_RNA) where: Base-Base interactions energy: -446.913 where: short stacking energy: -226.107 Base-Backbone interact. energy: -0.049 local terms energy: -208.862577 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -732.860805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.860805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.460805 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -171.751 Base-Backbone interact. energy: 0.302 local terms energy: -206.508232 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -707.365363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.365363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565363 (E_RNA) where: Base-Base interactions energy: -384.672 where: short stacking energy: -169.321 Base-Backbone interact. energy: -1.657 local terms energy: -202.236210 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -678.755252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.755252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.355252 (E_RNA) where: Base-Base interactions energy: -361.360 where: short stacking energy: -150.628 Base-Backbone interact. energy: -1.130 local terms energy: -193.865349 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1008.343825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.343825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.943825 (E_RNA) where: Base-Base interactions energy: -613.463 where: short stacking energy: -268.078 Base-Backbone interact. energy: -0.812 local terms energy: -271.668721 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -73.625 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -957.155629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.155629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.355629 (E_RNA) where: Base-Base interactions energy: -580.557 where: short stacking energy: -257.120 Base-Backbone interact. energy: -0.647 local terms energy: -257.151938 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -956.445280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.445280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.645280 (E_RNA) where: Base-Base interactions energy: -560.127 where: short stacking energy: -250.791 Base-Backbone interact. energy: -1.654 local terms energy: -275.864187 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -77.028 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -905.752180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.752180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.352180 (E_RNA) where: Base-Base interactions energy: -537.230 where: short stacking energy: -231.894 Base-Backbone interact. energy: -0.872 local terms energy: -245.249386 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -875.998530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.998530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.398530 (E_RNA) where: Base-Base interactions energy: -546.210 where: short stacking energy: -220.896 Base-Backbone interact. energy: -1.107 local terms energy: -217.081713 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -833.291385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.291385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.491385 (E_RNA) where: Base-Base interactions energy: -480.193 where: short stacking energy: -223.611 Base-Backbone interact. energy: -2.696 local terms energy: -231.602064 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -717.948305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.948305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348305 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -179.433 Base-Backbone interact. energy: -0.493 local terms energy: -194.832250 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -710.720461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.720461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.920461 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -178.055 Base-Backbone interact. energy: -0.136 local terms energy: -194.363578 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -658.541755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.541755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.941755 (E_RNA) where: Base-Base interactions energy: -361.863 where: short stacking energy: -152.124 Base-Backbone interact. energy: 3.020 local terms energy: -179.098141 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -679.995812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.995812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995812 (E_RNA) where: Base-Base interactions energy: -367.146 where: short stacking energy: -170.218 Base-Backbone interact. energy: 0.521 local terms energy: -196.370570 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1013.418006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.418006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.018006 (E_RNA) where: Base-Base interactions energy: -610.636 where: short stacking energy: -265.531 Base-Backbone interact. energy: 0.535 local terms energy: -280.916634 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -74.850 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -961.078779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.078779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.878779 (E_RNA) where: Base-Base interactions energy: -582.634 where: short stacking energy: -256.202 Base-Backbone interact. energy: -0.251 local terms energy: -262.993570 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -68.400 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -938.593100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.593100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.193100 (E_RNA) where: Base-Base interactions energy: -576.930 where: short stacking energy: -235.089 Base-Backbone interact. energy: 3.097 local terms energy: -242.359598 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -902.554664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.554664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.954664 (E_RNA) where: Base-Base interactions energy: -543.833 where: short stacking energy: -248.133 Base-Backbone interact. energy: -1.495 local terms energy: -236.626878 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -902.943892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.943892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.343892 (E_RNA) where: Base-Base interactions energy: -559.043 where: short stacking energy: -241.429 Base-Backbone interact. energy: -1.068 local terms energy: -222.233042 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -782.271473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.271473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.471473 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -199.877 Base-Backbone interact. energy: -1.677 local terms energy: -228.804732 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -738.323048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.323048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.723048 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -186.859 Base-Backbone interact. energy: 1.099 local terms energy: -216.266177 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -716.470692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.470692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.870692 (E_RNA) where: Base-Base interactions energy: -399.776 where: short stacking energy: -177.735 Base-Backbone interact. energy: -1.309 local terms energy: -194.785676 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -708.651631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.651631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.051631 (E_RNA) where: Base-Base interactions energy: -378.681 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.612 local terms energy: -208.758743 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -666.992206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.992206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.592206 (E_RNA) where: Base-Base interactions energy: -358.726 where: short stacking energy: -162.162 Base-Backbone interact. energy: 2.594 local terms energy: -188.461047 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1004.316925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.316925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.716925 (E_RNA) where: Base-Base interactions energy: -619.311 where: short stacking energy: -261.113 Base-Backbone interact. energy: 0.289 local terms energy: -264.694423 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -943.889965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.889965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.489965 (E_RNA) where: Base-Base interactions energy: -572.814 where: short stacking energy: -246.881 Base-Backbone interact. energy: 0.281 local terms energy: -248.956387 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -919.881209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.881209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.681209 (E_RNA) where: Base-Base interactions energy: -565.940 where: short stacking energy: -233.943 Base-Backbone interact. energy: 0.344 local terms energy: -239.084615 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -917.835042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.835042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.235042 (E_RNA) where: Base-Base interactions energy: -556.620 where: short stacking energy: -249.597 Base-Backbone interact. energy: 2.361 local terms energy: -242.976238 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -892.434040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.434040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.634040 (E_RNA) where: Base-Base interactions energy: -535.224 where: short stacking energy: -238.793 Base-Backbone interact. energy: 1.151 local terms energy: -239.560542 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -804.813908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.813908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.813908 (E_RNA) where: Base-Base interactions energy: -457.093 where: short stacking energy: -219.330 Base-Backbone interact. energy: -0.121 local terms energy: -230.599439 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -720.034830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.034830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434830 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.220 local terms energy: -202.478651 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -719.212852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.212852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.012852 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -171.183 Base-Backbone interact. energy: 0.268 local terms energy: -211.716196 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -711.540103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.540103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540103 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -182.229 Base-Backbone interact. energy: 0.107 local terms energy: -195.108569 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -681.480538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.480538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080538 (E_RNA) where: Base-Base interactions energy: -358.499 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.346 local terms energy: -200.235939 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1001.066013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.066013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.466013 (E_RNA) where: Base-Base interactions energy: -615.789 where: short stacking energy: -272.596 Base-Backbone interact. energy: -1.337 local terms energy: -263.340281 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -965.123863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.123863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.723863 (E_RNA) where: Base-Base interactions energy: -562.455 where: short stacking energy: -249.324 Base-Backbone interact. energy: -0.719 local terms energy: -279.549848 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -72.852 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -914.970574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.970574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.970574 (E_RNA) where: Base-Base interactions energy: -542.528 where: short stacking energy: -213.143 Base-Backbone interact. energy: -1.117 local terms energy: -254.326144 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -913.198160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.198160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.798160 (E_RNA) where: Base-Base interactions energy: -546.774 where: short stacking energy: -249.011 Base-Backbone interact. energy: 0.424 local terms energy: -244.448137 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -887.714324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.714324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.714324 (E_RNA) where: Base-Base interactions energy: -524.105 where: short stacking energy: -243.214 Base-Backbone interact. energy: 0.005 local terms energy: -246.614204 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -834.757680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.757680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.957680 (E_RNA) where: Base-Base interactions energy: -482.615 where: short stacking energy: -217.024 Base-Backbone interact. energy: -0.094 local terms energy: -233.249233 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -723.001147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.001147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.801147 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -179.929 Base-Backbone interact. energy: -0.526 local terms energy: -206.151916 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -723.085653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.085653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.485653 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -176.175 Base-Backbone interact. energy: -0.721 local terms energy: -192.334106 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -700.591248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.591248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591248 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.477 local terms energy: -208.237674 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -682.809553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.809553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009553 (E_RNA) where: Base-Base interactions energy: -370.401 where: short stacking energy: -155.695 Base-Backbone interact. energy: -1.435 local terms energy: -192.173905 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1011.908388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.908388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.508388 (E_RNA) where: Base-Base interactions energy: -616.538 where: short stacking energy: -271.741 Base-Backbone interact. energy: -0.824 local terms energy: -272.146122 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -961.262680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.262680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.862680 (E_RNA) where: Base-Base interactions energy: -565.448 where: short stacking energy: -249.811 Base-Backbone interact. energy: -0.272 local terms energy: -273.141812 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -915.331535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.331535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.531535 (E_RNA) where: Base-Base interactions energy: -560.298 where: short stacking energy: -248.365 Base-Backbone interact. energy: 0.469 local terms energy: -236.702523 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -923.798037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.798037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.398037 (E_RNA) where: Base-Base interactions energy: -556.623 where: short stacking energy: -246.893 Base-Backbone interact. energy: 1.448 local terms energy: -246.222182 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -858.919501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.919501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.519501 (E_RNA) where: Base-Base interactions energy: -491.201 where: short stacking energy: -225.645 Base-Backbone interact. energy: -1.479 local terms energy: -243.839992 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -858.471916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.471916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.871916 (E_RNA) where: Base-Base interactions energy: -495.651 where: short stacking energy: -227.588 Base-Backbone interact. energy: 1.244 local terms energy: -243.465532 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -751.356590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.356590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.756590 (E_RNA) where: Base-Base interactions energy: -413.069 where: short stacking energy: -190.081 Base-Backbone interact. energy: 0.319 local terms energy: -218.006524 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -713.233763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.233763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.633763 (E_RNA) where: Base-Base interactions energy: -387.555 where: short stacking energy: -160.237 Base-Backbone interact. energy: 4.851 local terms energy: -209.930370 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -691.437624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.437624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837624 (E_RNA) where: Base-Base interactions energy: -388.533 where: short stacking energy: -180.087 Base-Backbone interact. energy: -0.396 local terms energy: -181.907981 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -689.269358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.269358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669358 (E_RNA) where: Base-Base interactions energy: -363.129 where: short stacking energy: -162.157 Base-Backbone interact. energy: 0.509 local terms energy: -206.049315 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1005.443215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.443215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.043215 (E_RNA) where: Base-Base interactions energy: -605.127 where: short stacking energy: -278.569 Base-Backbone interact. energy: 0.312 local terms energy: -278.228562 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -73.933 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -969.093484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.093484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.693484 (E_RNA) where: Base-Base interactions energy: -579.995 where: short stacking energy: -247.225 Base-Backbone interact. energy: -0.936 local terms energy: -265.762563 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -913.003231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.003231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.003231 (E_RNA) where: Base-Base interactions energy: -561.656 where: short stacking energy: -239.559 Base-Backbone interact. energy: -1.220 local terms energy: -233.127278 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -930.542490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.542490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.742490 (E_RNA) where: Base-Base interactions energy: -572.451 where: short stacking energy: -250.306 Base-Backbone interact. energy: -1.427 local terms energy: -237.864527 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -843.222103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.222103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.622103 (E_RNA) where: Base-Base interactions energy: -471.020 where: short stacking energy: -221.577 Base-Backbone interact. energy: -2.414 local terms energy: -249.187931 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -789.220674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.220674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.420674 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -211.306 Base-Backbone interact. energy: 2.357 local terms energy: -242.599614 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -766.198118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.198118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.398118 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -199.254 Base-Backbone interact. energy: -0.692 local terms energy: -225.321887 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -725.056939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.056939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.656939 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -192.389 Base-Backbone interact. energy: -0.437 local terms energy: -181.886825 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -693.600806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.600806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200806 (E_RNA) where: Base-Base interactions energy: -377.740 where: short stacking energy: -180.323 Base-Backbone interact. energy: 1.797 local terms energy: -195.257598 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -697.243627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.243627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843627 (E_RNA) where: Base-Base interactions energy: -391.288 where: short stacking energy: -187.638 Base-Backbone interact. energy: -0.585 local terms energy: -182.970081 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1003.199531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.199531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.599531 (E_RNA) where: Base-Base interactions energy: -612.587 where: short stacking energy: -259.129 Base-Backbone interact. energy: -1.332 local terms energy: -268.680891 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -957.209111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.209111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.809111 (E_RNA) where: Base-Base interactions energy: -582.094 where: short stacking energy: -260.244 Base-Backbone interact. energy: -0.854 local terms energy: -251.861816 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -920.332331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.332331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.332331 (E_RNA) where: Base-Base interactions energy: -564.669 where: short stacking energy: -222.354 Base-Backbone interact. energy: 0.146 local terms energy: -238.809091 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -914.687653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.687653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.087653 (E_RNA) where: Base-Base interactions energy: -543.393 where: short stacking energy: -236.180 Base-Backbone interact. energy: -2.309 local terms energy: -248.385953 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -841.484167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.484167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.684167 (E_RNA) where: Base-Base interactions energy: -485.412 where: short stacking energy: -229.907 Base-Backbone interact. energy: 0.496 local terms energy: -237.768185 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -768.593643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.593643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.193643 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -203.273 Base-Backbone interact. energy: 0.452 local terms energy: -207.849371 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -724.294473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.294473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.894473 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -186.126 Base-Backbone interact. energy: -0.790 local terms energy: -185.599861 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -741.085130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.085130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.485130 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -187.636 Base-Backbone interact. energy: -0.380 local terms energy: -209.796901 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -704.866349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.866349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.466349 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -182.600 Base-Backbone interact. energy: -0.287 local terms energy: -185.984825 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -699.121404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.121404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.521404 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -173.680 Base-Backbone interact. energy: -2.079 local terms energy: -187.804568 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1004.404328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.404328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.004328 (E_RNA) where: Base-Base interactions energy: -608.802 where: short stacking energy: -258.181 Base-Backbone interact. energy: -0.371 local terms energy: -272.830943 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -68.591 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -957.468550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.468550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.668550 (E_RNA) where: Base-Base interactions energy: -568.031 where: short stacking energy: -259.755 Base-Backbone interact. energy: -0.458 local terms energy: -270.178837 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -917.863283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.863283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.063283 (E_RNA) where: Base-Base interactions energy: -561.894 where: short stacking energy: -220.106 Base-Backbone interact. energy: -2.051 local terms energy: -235.117410 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -940.732464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.732464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.132464 (E_RNA) where: Base-Base interactions energy: -567.930 where: short stacking energy: -248.554 Base-Backbone interact. energy: 0.907 local terms energy: -253.110179 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -849.910913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.910913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.310913 (E_RNA) where: Base-Base interactions energy: -472.256 where: short stacking energy: -242.547 Base-Backbone interact. energy: -0.606 local terms energy: -256.449138 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -762.581361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.581361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.781361 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -200.947 Base-Backbone interact. energy: -0.469 local terms energy: -205.513002 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -733.312616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.312616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.712616 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -197.640 Base-Backbone interact. energy: 1.354 local terms energy: -220.858351 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -733.274386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.274386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.874386 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -186.783 Base-Backbone interact. energy: -0.040 local terms energy: -202.144391 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -722.020003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.020003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820004 (E_RNA) where: Base-Base interactions energy: -396.159 where: short stacking energy: -175.234 Base-Backbone interact. energy: -0.895 local terms energy: -209.765535 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -704.197947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.197947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597947 (E_RNA) where: Base-Base interactions energy: -392.385 where: short stacking energy: -186.209 Base-Backbone interact. energy: 2.164 local terms energy: -193.377104 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -982.194995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.194995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.794995 (E_RNA) where: Base-Base interactions energy: -580.150 where: short stacking energy: -264.715 Base-Backbone interact. energy: -0.373 local terms energy: -279.272527 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -72.678 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -974.049991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.049991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.649991 (E_RNA) where: Base-Base interactions energy: -593.016 where: short stacking energy: -264.024 Base-Backbone interact. energy: -0.561 local terms energy: -258.072630 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -943.376847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.376847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.576847 (E_RNA) where: Base-Base interactions energy: -588.116 where: short stacking energy: -238.421 Base-Backbone interact. energy: -2.153 local terms energy: -234.308007 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -58.175 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -929.552414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.552414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.952414 (E_RNA) where: Base-Base interactions energy: -571.407 where: short stacking energy: -242.153 Base-Backbone interact. energy: 0.010 local terms energy: -237.555596 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -908.163524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.163524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.363524 (E_RNA) where: Base-Base interactions energy: -537.152 where: short stacking energy: -252.001 Base-Backbone interact. energy: -1.304 local terms energy: -250.907020 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -791.922596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.922596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.522596 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -214.755 Base-Backbone interact. energy: 0.206 local terms energy: -234.768611 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -742.545715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.545715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.145715 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -190.376 Base-Backbone interact. energy: -0.555 local terms energy: -200.816911 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -736.596215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.596215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.196215 (E_RNA) where: Base-Base interactions energy: -395.461 where: short stacking energy: -179.227 Base-Backbone interact. energy: -0.906 local terms energy: -217.828293 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -712.557827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.557827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.557827 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -178.476 Base-Backbone interact. energy: -0.576 local terms energy: -208.917720 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -698.591504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.591504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191504 (E_RNA) where: Base-Base interactions energy: -372.270 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.357 local terms energy: -203.564921 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -970.168412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.168412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.768412 (E_RNA) where: Base-Base interactions energy: -570.288 where: short stacking energy: -247.083 Base-Backbone interact. energy: -1.581 local terms energy: -275.899717 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -998.530805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.530805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.130805 (E_RNA) where: Base-Base interactions energy: -608.436 where: short stacking energy: -268.737 Base-Backbone interact. energy: -1.015 local terms energy: -266.679697 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -73.817 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -931.471710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.471710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.671710 (E_RNA) where: Base-Base interactions energy: -563.064 where: short stacking energy: -223.618 Base-Backbone interact. energy: -0.654 local terms energy: -248.952796 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -906.796745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.796745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.396745 (E_RNA) where: Base-Base interactions energy: -549.318 where: short stacking energy: -240.652 Base-Backbone interact. energy: 0.206 local terms energy: -235.284872 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -855.930378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.930378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.530378 (E_RNA) where: Base-Base interactions energy: -502.164 where: short stacking energy: -236.149 Base-Backbone interact. energy: -1.134 local terms energy: -230.232389 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -72.064 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -759.161680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.161680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.561680 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -195.291 Base-Backbone interact. energy: -1.127 local terms energy: -201.517915 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -750.008379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.008379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.808379 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -192.485 Base-Backbone interact. energy: -0.687 local terms energy: -215.657903 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -730.348416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.348416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.548416 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -197.270 Base-Backbone interact. energy: 6.756 local terms energy: -198.132647 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -717.318080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.318080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718080 (E_RNA) where: Base-Base interactions energy: -380.331 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.423 local terms energy: -215.963746 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -713.306093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.306093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.306093 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -177.100 Base-Backbone interact. energy: 1.233 local terms energy: -196.391916 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1008.070357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.070357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.670357 (E_RNA) where: Base-Base interactions energy: -601.094 where: short stacking energy: -277.852 Base-Backbone interact. energy: 0.166 local terms energy: -284.743209 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -974.908188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.908188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.308188 (E_RNA) where: Base-Base interactions energy: -577.560 where: short stacking energy: -259.689 Base-Backbone interact. energy: -1.216 local terms energy: -275.531890 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -69.818 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -919.327353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.327353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.527353 (E_RNA) where: Base-Base interactions energy: -544.299 where: short stacking energy: -221.778 Base-Backbone interact. energy: -1.569 local terms energy: -254.659442 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -881.814125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.814125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.214125 (E_RNA) where: Base-Base interactions energy: -532.181 where: short stacking energy: -199.717 Base-Backbone interact. energy: -0.435 local terms energy: -228.597930 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -869.566274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.566274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.966274 (E_RNA) where: Base-Base interactions energy: -510.600 where: short stacking energy: -212.920 Base-Backbone interact. energy: 0.464 local terms energy: -238.830771 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -749.846582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.846582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.246582 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -188.851 Base-Backbone interact. energy: -0.344 local terms energy: -214.687622 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -737.761474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.761474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.761474 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -189.374 Base-Backbone interact. energy: -0.912 local terms energy: -219.098759 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -741.956720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.956720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.556720 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -195.205 Base-Backbone interact. energy: -0.447 local terms energy: -202.462175 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -700.708824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.708824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908824 (E_RNA) where: Base-Base interactions energy: -374.196 where: short stacking energy: -158.682 Base-Backbone interact. energy: 3.233 local terms energy: -210.946046 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -706.372607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.372607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972607 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -178.264 Base-Backbone interact. energy: 0.063 local terms energy: -185.301081 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1011.745887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.745887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.145887 (E_RNA) where: Base-Base interactions energy: -624.853 where: short stacking energy: -275.802 Base-Backbone interact. energy: -2.074 local terms energy: -264.218981 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -73.020 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -957.730025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.730025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.330025 (E_RNA) where: Base-Base interactions energy: -560.026 where: short stacking energy: -262.622 Base-Backbone interact. energy: -0.886 local terms energy: -274.417308 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -916.593591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.593591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.793591 (E_RNA) where: Base-Base interactions energy: -539.635 where: short stacking energy: -235.387 Base-Backbone interact. energy: -1.447 local terms energy: -256.711225 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -54.777 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -885.984264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.984264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.384264 (E_RNA) where: Base-Base interactions energy: -539.115 where: short stacking energy: -229.508 Base-Backbone interact. energy: -0.021 local terms energy: -226.247925 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -852.233473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.233473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.833473 (E_RNA) where: Base-Base interactions energy: -478.135 where: short stacking energy: -238.134 Base-Backbone interact. energy: -0.603 local terms energy: -251.094542 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -778.516146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.516146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.916146 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -196.379 Base-Backbone interact. energy: 5.670 local terms energy: -231.504193 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -741.022534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.022534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.222534 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -192.999 Base-Backbone interact. energy: -0.641 local terms energy: -206.872927 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -729.097606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.097606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497606 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -179.880 Base-Backbone interact. energy: -2.009 local terms energy: -206.115235 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -749.788530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.788530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.188530 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -203.978 Base-Backbone interact. energy: 0.640 local terms energy: -202.977121 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -678.595661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.595661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.595661 (E_RNA) where: Base-Base interactions energy: -378.985 where: short stacking energy: -173.128 Base-Backbone interact. energy: 0.619 local terms energy: -183.229292 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1029.670907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.670907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.270907 (E_RNA) where: Base-Base interactions energy: -627.997 where: short stacking energy: -275.910 Base-Backbone interact. energy: -1.424 local terms energy: -277.849849 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -70.788 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -966.439709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.439709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.839709 (E_RNA) where: Base-Base interactions energy: -579.936 where: short stacking energy: -262.682 Base-Backbone interact. energy: -0.467 local terms energy: -265.436725 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -73.522 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -933.481589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.481589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.081589 (E_RNA) where: Base-Base interactions energy: -559.775 where: short stacking energy: -243.843 Base-Backbone interact. energy: -0.108 local terms energy: -251.198101 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -902.476478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.476478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.876478 (E_RNA) where: Base-Base interactions energy: -554.654 where: short stacking energy: -231.400 Base-Backbone interact. energy: -0.007 local terms energy: -227.216265 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -811.633733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.633733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.833733 (E_RNA) where: Base-Base interactions energy: -467.029 where: short stacking energy: -222.632 Base-Backbone interact. energy: -0.187 local terms energy: -225.618084 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -756.989194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.989194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.389194 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -190.392 Base-Backbone interact. energy: -0.525 local terms energy: -202.926439 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -771.630856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.630856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.230856 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -197.456 Base-Backbone interact. energy: -0.914 local terms energy: -228.803013 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -744.016976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.016976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.216976 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -196.327 Base-Backbone interact. energy: -1.511 local terms energy: -202.597359 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -726.172220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.172220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.572220 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -171.705 Base-Backbone interact. energy: -1.838 local terms energy: -213.364182 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -694.264775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.264775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464775 (E_RNA) where: Base-Base interactions energy: -378.361 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.437 local terms energy: -196.666605 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1012.849864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.849864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.449864 (E_RNA) where: Base-Base interactions energy: -619.215 where: short stacking energy: -262.517 Base-Backbone interact. energy: -1.760 local terms energy: -269.474150 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -71.619 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -971.743418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.743418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.143418 (E_RNA) where: Base-Base interactions energy: -576.981 where: short stacking energy: -262.168 Base-Backbone interact. energy: 0.789 local terms energy: -274.951434 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -917.851952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.851952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.051952 (E_RNA) where: Base-Base interactions energy: -547.659 where: short stacking energy: -234.883 Base-Backbone interact. energy: -1.729 local terms energy: -249.663182 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -61.422 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -906.523840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.523840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.923840 (E_RNA) where: Base-Base interactions energy: -542.153 where: short stacking energy: -233.839 Base-Backbone interact. energy: 0.464 local terms energy: -244.234709 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -792.984986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.984986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.584986 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -199.146 Base-Backbone interact. energy: -1.328 local terms energy: -227.829333 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -797.823559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.823559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.023559 (E_RNA) where: Base-Base interactions energy: -452.638 where: short stacking energy: -225.210 Base-Backbone interact. energy: -0.102 local terms energy: -226.283397 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -758.269181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.269181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.269181 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -207.107 Base-Backbone interact. energy: -1.457 local terms energy: -208.946284 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -724.280725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.280725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.680725 (E_RNA) where: Base-Base interactions energy: -396.520 where: short stacking energy: -176.329 Base-Backbone interact. energy: 0.510 local terms energy: -216.671363 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -720.860499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.860499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.060499 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -165.839 Base-Backbone interact. energy: 0.212 local terms energy: -190.968875 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -712.690485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.690485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890485 (E_RNA) where: Base-Base interactions energy: -394.936 where: short stacking energy: -183.912 Base-Backbone interact. energy: -0.908 local terms energy: -198.046203 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1026.778180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.778180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.378180 (E_RNA) where: Base-Base interactions energy: -621.166 where: short stacking energy: -278.651 Base-Backbone interact. energy: -1.947 local terms energy: -281.264809 where: bonds (distance) C4'-P energy: -55.965 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -76.286 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -992.182434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.182434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.582434 (E_RNA) where: Base-Base interactions energy: -581.506 where: short stacking energy: -252.186 Base-Backbone interact. energy: -0.662 local terms energy: -289.413738 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -78.799 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -929.804996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.804996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.404996 (E_RNA) where: Base-Base interactions energy: -561.327 where: short stacking energy: -234.485 Base-Backbone interact. energy: -0.321 local terms energy: -245.756310 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -915.873310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.873310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.473310 (E_RNA) where: Base-Base interactions energy: -549.904 where: short stacking energy: -228.353 Base-Backbone interact. energy: -1.416 local terms energy: -242.153370 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -53.638 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -828.761545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.761545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.361545 (E_RNA) where: Base-Base interactions energy: -468.377 where: short stacking energy: -222.805 Base-Backbone interact. energy: -0.338 local terms energy: -237.646862 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -795.453285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.453285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.053285 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -201.927 Base-Backbone interact. energy: -0.575 local terms energy: -237.832150 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -751.507482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.507482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.907482 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -183.970 Base-Backbone interact. energy: -1.726 local terms energy: -204.343045 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -728.517256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.517256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.117256 (E_RNA) where: Base-Base interactions energy: -404.403 where: short stacking energy: -187.285 Base-Backbone interact. energy: -1.047 local terms energy: -200.667215 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -709.165982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.165982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565982 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -160.726 Base-Backbone interact. energy: -1.137 local terms energy: -200.439464 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -681.760856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.760856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160856 (E_RNA) where: Base-Base interactions energy: -382.095 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.660 local terms energy: -178.405717 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1024.295187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.295187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.895187 (E_RNA) where: Base-Base interactions energy: -635.411 where: short stacking energy: -286.168 Base-Backbone interact. energy: -1.101 local terms energy: -265.383096 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -71.060 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -975.240621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.240621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.640621 (E_RNA) where: Base-Base interactions energy: -576.373 where: short stacking energy: -262.969 Base-Backbone interact. energy: -0.254 local terms energy: -278.012983 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -933.312315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.312315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.712315 (E_RNA) where: Base-Base interactions energy: -562.795 where: short stacking energy: -252.162 Base-Backbone interact. energy: -2.219 local terms energy: -247.698309 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -914.460268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.460268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.860268 (E_RNA) where: Base-Base interactions energy: -554.182 where: short stacking energy: -250.493 Base-Backbone interact. energy: -1.227 local terms energy: -238.452147 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -62.460 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -813.549837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.549837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.149837 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -201.135 Base-Backbone interact. energy: -0.911 local terms energy: -239.672323 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -779.920269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.920269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.120269 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -212.449 Base-Backbone interact. energy: -0.734 local terms energy: -224.092008 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -746.409753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.409753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.409753 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -197.640 Base-Backbone interact. energy: -0.562 local terms energy: -217.753701 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -732.552423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.552423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.752423 (E_RNA) where: Base-Base interactions energy: -399.543 where: short stacking energy: -193.496 Base-Backbone interact. energy: -0.443 local terms energy: -213.766017 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -675.758552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.758552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958552 (E_RNA) where: Base-Base interactions energy: -348.630 where: short stacking energy: -152.123 Base-Backbone interact. energy: 1.129 local terms energy: -209.457644 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -667.978303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.978303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778303 (E_RNA) where: Base-Base interactions energy: -363.441 where: short stacking energy: -153.580 Base-Backbone interact. energy: -1.585 local terms energy: -187.752341 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1030.836930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.836930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.436930 (E_RNA) where: Base-Base interactions energy: -625.963 where: short stacking energy: -274.036 Base-Backbone interact. energy: -0.573 local terms energy: -281.900909 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -75.116 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -967.202202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.202202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.402202 (E_RNA) where: Base-Base interactions energy: -575.550 where: short stacking energy: -265.934 Base-Backbone interact. energy: 1.418 local terms energy: -274.270032 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -78.294 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -954.516487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.516487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.116487 (E_RNA) where: Base-Base interactions energy: -577.719 where: short stacking energy: -253.273 Base-Backbone interact. energy: -1.567 local terms energy: -252.830531 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -62.951 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -941.909016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.909016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.309016 (E_RNA) where: Base-Base interactions energy: -570.657 where: short stacking energy: -245.938 Base-Backbone interact. energy: -1.292 local terms energy: -249.359781 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -782.968462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.968462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.368462 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -196.132 Base-Backbone interact. energy: -0.206 local terms energy: -235.974996 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -767.067372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.067372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.067372 (E_RNA) where: Base-Base interactions energy: -431.673 where: short stacking energy: -215.664 Base-Backbone interact. energy: 0.735 local terms energy: -219.129790 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -772.617933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.617933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.817933 (E_RNA) where: Base-Base interactions energy: -440.072 where: short stacking energy: -193.998 Base-Backbone interact. energy: -1.725 local terms energy: -212.020753 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -731.094842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.094842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.494842 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -173.038 Base-Backbone interact. energy: 0.098 local terms energy: -211.795008 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -686.223201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.223201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.223201 (E_RNA) where: Base-Base interactions energy: -379.760 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.402 local terms energy: -189.061426 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -689.119300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.119300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.319300 (E_RNA) where: Base-Base interactions energy: -370.215 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.965 local terms energy: -199.139470 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -998.248294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.248294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.848294 (E_RNA) where: Base-Base interactions energy: -615.119 where: short stacking energy: -285.014 Base-Backbone interact. energy: 0.244 local terms energy: -260.973501 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -71.567 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -958.777171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.777171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.377171 (E_RNA) where: Base-Base interactions energy: -558.668 where: short stacking energy: -248.241 Base-Backbone interact. energy: -0.919 local terms energy: -276.789951 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -67.939 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -954.692540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.692540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.892540 (E_RNA) where: Base-Base interactions energy: -579.586 where: short stacking energy: -244.439 Base-Backbone interact. energy: 1.005 local terms energy: -257.311781 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -60.346 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -931.949361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.949361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.549361 (E_RNA) where: Base-Base interactions energy: -562.883 where: short stacking energy: -244.149 Base-Backbone interact. energy: -2.184 local terms energy: -244.482074 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -805.931729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.931729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.531729 (E_RNA) where: Base-Base interactions energy: -453.664 where: short stacking energy: -223.860 Base-Backbone interact. energy: -2.049 local terms energy: -227.818163 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -787.169319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.169319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.569319 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -189.059 Base-Backbone interact. energy: 0.932 local terms energy: -225.760237 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -742.398115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.398115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.598115 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -191.348 Base-Backbone interact. energy: -1.184 local terms energy: -214.718346 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -56.139 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -725.706675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.706675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.306675 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -180.839 Base-Backbone interact. energy: 2.253 local terms energy: -213.034888 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -725.735091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.735091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.735091 (E_RNA) where: Base-Base interactions energy: -397.218 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.920 local terms energy: -210.597402 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -697.289470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.289470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689470 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -162.393 Base-Backbone interact. energy: 1.396 local terms energy: -197.774700 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -980.356968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.356968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.756968 (E_RNA) where: Base-Base interactions energy: -582.429 where: short stacking energy: -264.676 Base-Backbone interact. energy: -0.099 local terms energy: -277.228780 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -965.891499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.891499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.491499 (E_RNA) where: Base-Base interactions energy: -577.391 where: short stacking energy: -254.317 Base-Backbone interact. energy: -1.758 local terms energy: -264.342365 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -952.613377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.613377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.213377 (E_RNA) where: Base-Base interactions energy: -584.970 where: short stacking energy: -252.748 Base-Backbone interact. energy: 0.211 local terms energy: -245.455170 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -915.251871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.251871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.851871 (E_RNA) where: Base-Base interactions energy: -552.944 where: short stacking energy: -253.082 Base-Backbone interact. energy: -1.472 local terms energy: -238.435543 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -787.907499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.907499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.907499 (E_RNA) where: Base-Base interactions energy: -440.344 where: short stacking energy: -200.427 Base-Backbone interact. energy: -0.909 local terms energy: -229.654162 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -766.806531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.806531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.406531 (E_RNA) where: Base-Base interactions energy: -427.560 where: short stacking energy: -191.272 Base-Backbone interact. energy: -0.029 local terms energy: -216.817284 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -755.839378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.839378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.239378 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -179.055 Base-Backbone interact. energy: 1.741 local terms energy: -207.127772 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -717.278268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.278268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278268 (E_RNA) where: Base-Base interactions energy: -376.955 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.437 local terms energy: -222.885820 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -724.727997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.727997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127997 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -187.883 Base-Backbone interact. energy: 5.439 local terms energy: -194.708468 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -686.127072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.127072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127072 (E_RNA) where: Base-Base interactions energy: -394.864 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.212 local terms energy: -174.051086 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -986.973372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.973372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.573372 (E_RNA) where: Base-Base interactions energy: -580.556 where: short stacking energy: -263.394 Base-Backbone interact. energy: -0.738 local terms energy: -283.280052 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -83.109 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -990.034807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.034807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.634807 (E_RNA) where: Base-Base interactions energy: -624.406 where: short stacking energy: -251.225 Base-Backbone interact. energy: -0.530 local terms energy: -242.698834 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -57.928 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -964.065886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.065886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.665886 (E_RNA) where: Base-Base interactions energy: -582.139 where: short stacking energy: -250.815 Base-Backbone interact. energy: -1.134 local terms energy: -258.393043 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -69.895 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -922.912627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.912627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.512627 (E_RNA) where: Base-Base interactions energy: -546.021 where: short stacking energy: -247.208 Base-Backbone interact. energy: -0.514 local terms energy: -253.977911 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -788.952119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.952119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.552119 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -183.139 Base-Backbone interact. energy: 0.586 local terms energy: -240.993448 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -805.918986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.918986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.518986 (E_RNA) where: Base-Base interactions energy: -461.141 where: short stacking energy: -197.567 Base-Backbone interact. energy: 1.321 local terms energy: -223.699355 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -776.768584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.768584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.368584 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -201.138 Base-Backbone interact. energy: -0.431 local terms energy: -212.117815 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -711.394091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.394091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994091 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.373 local terms energy: -194.885428 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -732.092977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.092977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.692977 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -194.430 Base-Backbone interact. energy: -0.337 local terms energy: -208.570876 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -690.173650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.173650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.373650 (E_RNA) where: Base-Base interactions energy: -377.539 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.787 local terms energy: -193.047822 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1010.148727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.148727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.548727 (E_RNA) where: Base-Base interactions energy: -635.295 where: short stacking energy: -252.926 Base-Backbone interact. energy: -1.613 local terms energy: -252.640758 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -971.460316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.460316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.060316 (E_RNA) where: Base-Base interactions energy: -572.725 where: short stacking energy: -256.218 Base-Backbone interact. energy: 0.269 local terms energy: -276.603462 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -78.156 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -978.790559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.790559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.390559 (E_RNA) where: Base-Base interactions energy: -609.146 where: short stacking energy: -258.773 Base-Backbone interact. energy: -1.793 local terms energy: -245.451988 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -71.749 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -920.194321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.194321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.794321 (E_RNA) where: Base-Base interactions energy: -550.828 where: short stacking energy: -248.224 Base-Backbone interact. energy: 2.219 local terms energy: -249.185565 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -67.007 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -804.370438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.370438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.770438 (E_RNA) where: Base-Base interactions energy: -466.633 where: short stacking energy: -196.205 Base-Backbone interact. energy: -0.576 local terms energy: -216.560987 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -755.855014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.855014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.255014 (E_RNA) where: Base-Base interactions energy: -415.577 where: short stacking energy: -190.600 Base-Backbone interact. energy: 0.131 local terms energy: -219.809022 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -759.833833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.833833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.233833 (E_RNA) where: Base-Base interactions energy: -412.168 where: short stacking energy: -188.472 Base-Backbone interact. energy: 1.264 local terms energy: -228.329715 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -716.788253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.788253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988253 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -193.905 Base-Backbone interact. energy: 3.518 local terms energy: -186.145166 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -725.891799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.891799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091799 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -178.887 Base-Backbone interact. energy: -0.612 local terms energy: -210.435008 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -683.973545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.973545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.173545 (E_RNA) where: Base-Base interactions energy: -377.875 where: short stacking energy: -158.747 Base-Backbone interact. energy: -3.052 local terms energy: -184.245742 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1007.230751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.230751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.630751 (E_RNA) where: Base-Base interactions energy: -630.712 where: short stacking energy: -254.000 Base-Backbone interact. energy: -1.965 local terms energy: -253.952858 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -62.059 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -981.767391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.767391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.367391 (E_RNA) where: Base-Base interactions energy: -592.108 where: short stacking energy: -257.877 Base-Backbone interact. energy: -0.869 local terms energy: -266.391004 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -73.548 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -930.831679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.831679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.431679 (E_RNA) where: Base-Base interactions energy: -555.468 where: short stacking energy: -262.162 Base-Backbone interact. energy: -2.334 local terms energy: -250.629791 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -77.207 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -949.388822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.388822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.988822 (E_RNA) where: Base-Base interactions energy: -568.073 where: short stacking energy: -246.568 Base-Backbone interact. energy: -3.778 local terms energy: -255.137226 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -841.520494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.520494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.120494 (E_RNA) where: Base-Base interactions energy: -478.281 where: short stacking energy: -218.977 Base-Backbone interact. energy: 1.500 local terms energy: -242.339755 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -765.735528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.735528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.335528 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -192.630 Base-Backbone interact. energy: -1.024 local terms energy: -221.832524 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -752.020814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.020814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.420814 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -191.982 Base-Backbone interact. energy: -1.483 local terms energy: -203.860837 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -740.012251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.012251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.612251 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -185.246 Base-Backbone interact. energy: -0.868 local terms energy: -203.987023 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -707.526424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.526424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126424 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -175.788 Base-Backbone interact. energy: -0.139 local terms energy: -201.317241 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -699.901328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.901328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.301328 (E_RNA) where: Base-Base interactions energy: -397.187 where: short stacking energy: -176.969 Base-Backbone interact. energy: 1.595 local terms energy: -183.709909 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1011.124071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.124071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.724071 (E_RNA) where: Base-Base interactions energy: -626.252 where: short stacking energy: -255.345 Base-Backbone interact. energy: -3.554 local terms energy: -258.918215 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -979.961796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.961796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.561796 (E_RNA) where: Base-Base interactions energy: -578.096 where: short stacking energy: -256.734 Base-Backbone interact. energy: -0.730 local terms energy: -278.735510 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -944.186268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.186268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.786268 (E_RNA) where: Base-Base interactions energy: -560.058 where: short stacking energy: -241.320 Base-Backbone interact. energy: -2.151 local terms energy: -259.577218 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -913.776682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.776682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.176682 (E_RNA) where: Base-Base interactions energy: -525.637 where: short stacking energy: -237.647 Base-Backbone interact. energy: -0.094 local terms energy: -267.445701 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -73.425 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -822.865115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.865115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.465115 (E_RNA) where: Base-Base interactions energy: -467.480 where: short stacking energy: -223.478 Base-Backbone interact. energy: -2.443 local terms energy: -230.541990 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -794.778978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.778978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.378978 (E_RNA) where: Base-Base interactions energy: -444.766 where: short stacking energy: -216.759 Base-Backbone interact. energy: -1.014 local terms energy: -226.598317 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -770.602819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.602819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.002819 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -198.096 Base-Backbone interact. energy: 3.964 local terms energy: -233.002717 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -747.356649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.356649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.756649 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -188.480 Base-Backbone interact. energy: -1.948 local terms energy: -214.076972 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -696.631985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.631985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031985 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -181.849 Base-Backbone interact. energy: 4.357 local terms energy: -205.012987 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -688.916411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.916411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.116411 (E_RNA) where: Base-Base interactions energy: -364.571 where: short stacking energy: -175.729 Base-Backbone interact. energy: 0.601 local terms energy: -206.146439 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1010.425917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.425917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.025917 (E_RNA) where: Base-Base interactions energy: -629.244 where: short stacking energy: -259.231 Base-Backbone interact. energy: -0.625 local terms energy: -258.157478 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -993.938526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.938526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.538526 (E_RNA) where: Base-Base interactions energy: -609.061 where: short stacking energy: -256.823 Base-Backbone interact. energy: -0.133 local terms energy: -262.344675 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -69.683 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -956.571593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.571593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.971593 (E_RNA) where: Base-Base interactions energy: -595.392 where: short stacking energy: -249.803 Base-Backbone interact. energy: -4.167 local terms energy: -236.412663 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -915.319017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.319017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.519017 (E_RNA) where: Base-Base interactions energy: -546.934 where: short stacking energy: -246.159 Base-Backbone interact. energy: -1.373 local terms energy: -248.212257 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -66.264 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -813.738403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.738403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.338403 (E_RNA) where: Base-Base interactions energy: -454.401 where: short stacking energy: -192.373 Base-Backbone interact. energy: -0.692 local terms energy: -236.244974 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -784.014504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.014504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.614504 (E_RNA) where: Base-Base interactions energy: -441.901 where: short stacking energy: -208.496 Base-Backbone interact. energy: -0.268 local terms energy: -219.444852 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -788.324894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.324894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.724894 (E_RNA) where: Base-Base interactions energy: -450.139 where: short stacking energy: -214.629 Base-Backbone interact. energy: -1.398 local terms energy: -216.188173 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -707.941425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.941425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.141425 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -177.462 Base-Backbone interact. energy: -0.934 local terms energy: -199.561321 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -714.112807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.112807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112807 (E_RNA) where: Base-Base interactions energy: -399.348 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.983 local terms energy: -196.781212 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -671.586703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.586703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.986704 (E_RNA) where: Base-Base interactions energy: -351.611 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.012 local terms energy: -199.363891 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1012.901656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.901656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.901656 (E_RNA) where: Base-Base interactions energy: -617.462 where: short stacking energy: -266.127 Base-Backbone interact. energy: -0.063 local terms energy: -278.376719 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -71.516 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -989.254042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.254042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.854042 (E_RNA) where: Base-Base interactions energy: -608.585 where: short stacking energy: -257.115 Base-Backbone interact. energy: 1.407 local terms energy: -259.676380 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -964.206811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.206811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.806811 (E_RNA) where: Base-Base interactions energy: -583.699 where: short stacking energy: -254.808 Base-Backbone interact. energy: -1.854 local terms energy: -256.253434 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -73.623 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -928.879763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.879763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.879763 (E_RNA) where: Base-Base interactions energy: -569.549 where: short stacking energy: -256.607 Base-Backbone interact. energy: -0.139 local terms energy: -242.191908 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -824.249270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.249270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.449270 (E_RNA) where: Base-Base interactions energy: -455.627 where: short stacking energy: -236.472 Base-Backbone interact. energy: -0.806 local terms energy: -249.015813 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -775.067815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.067815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.667815 (E_RNA) where: Base-Base interactions energy: -450.181 where: short stacking energy: -199.233 Base-Backbone interact. energy: -0.674 local terms energy: -210.813195 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -748.220759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.220759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.620759 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -173.737 Base-Backbone interact. energy: 1.193 local terms energy: -204.551792 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -714.645011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.645011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845011 (E_RNA) where: Base-Base interactions energy: -391.439 where: short stacking energy: -177.228 Base-Backbone interact. energy: -0.761 local terms energy: -203.644603 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -700.967016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.967016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367016 (E_RNA) where: Base-Base interactions energy: -385.425 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.135 local terms energy: -194.806324 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -678.021955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.021955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421955 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -185.746 Base-Backbone interact. energy: 1.461 local terms energy: -152.687521 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1017.531708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.531708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.131708 (E_RNA) where: Base-Base interactions energy: -620.090 where: short stacking energy: -266.431 Base-Backbone interact. energy: -0.303 local terms energy: -274.738421 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -70.788 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -990.009874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.009874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.609874 (E_RNA) where: Base-Base interactions energy: -614.095 where: short stacking energy: -243.270 Base-Backbone interact. energy: -4.511 local terms energy: -249.003112 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -951.940488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.940488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.540488 (E_RNA) where: Base-Base interactions energy: -574.708 where: short stacking energy: -259.184 Base-Backbone interact. energy: -1.212 local terms energy: -253.620617 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -938.695221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.695221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.895221 (E_RNA) where: Base-Base interactions energy: -550.870 where: short stacking energy: -251.102 Base-Backbone interact. energy: -0.918 local terms energy: -268.107277 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -73.556 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -814.615426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.615426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.215426 (E_RNA) where: Base-Base interactions energy: -460.885 where: short stacking energy: -223.475 Base-Backbone interact. energy: -0.430 local terms energy: -230.900543 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -778.695961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.695961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.895961 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -215.194 Base-Backbone interact. energy: 0.068 local terms energy: -229.727173 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -746.864753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.864753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.464753 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -194.775 Base-Backbone interact. energy: 0.620 local terms energy: -203.395838 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -724.917988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.917988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.717988 (E_RNA) where: Base-Base interactions energy: -387.273 where: short stacking energy: -181.609 Base-Backbone interact. energy: -1.012 local terms energy: -221.432222 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -693.327145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.327145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.727145 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -176.493 Base-Backbone interact. energy: 0.008 local terms energy: -181.367165 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -694.509867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.509867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909867 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -176.941 Base-Backbone interact. energy: 2.986 local terms energy: -186.057574 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1013.307190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.307190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.707190 (E_RNA) where: Base-Base interactions energy: -625.210 where: short stacking energy: -252.650 Base-Backbone interact. energy: -1.505 local terms energy: -265.991613 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -993.585727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.585727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.985727 (E_RNA) where: Base-Base interactions energy: -622.942 where: short stacking energy: -255.614 Base-Backbone interact. energy: 0.308 local terms energy: -250.351233 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -966.251733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.251733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.651733 (E_RNA) where: Base-Base interactions energy: -586.812 where: short stacking energy: -258.800 Base-Backbone interact. energy: 1.977 local terms energy: -260.817108 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -69.457 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -910.811893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.811893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.211893 (E_RNA) where: Base-Base interactions energy: -541.910 where: short stacking energy: -226.785 Base-Backbone interact. energy: -0.235 local terms energy: -248.066735 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -857.183230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.183230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.383230 (E_RNA) where: Base-Base interactions energy: -505.844 where: short stacking energy: -236.381 Base-Backbone interact. energy: -0.761 local terms energy: -231.777567 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -801.281922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.281922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.481922 (E_RNA) where: Base-Base interactions energy: -451.874 where: short stacking energy: -207.571 Base-Backbone interact. energy: -1.856 local terms energy: -228.751603 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -743.943778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.943778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.743778 (E_RNA) where: Base-Base interactions energy: -408.730 where: short stacking energy: -199.694 Base-Backbone interact. energy: -0.652 local terms energy: -219.361650 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -717.975348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.975348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.375348 (E_RNA) where: Base-Base interactions energy: -394.485 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.503 local terms energy: -202.387342 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -709.696465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.696465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896465 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -180.527 Base-Backbone interact. energy: -0.392 local terms energy: -199.070790 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -678.611255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.611255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211255 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -174.664 Base-Backbone interact. energy: -0.816 local terms energy: -173.604354 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1013.636193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.636193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.236193 (E_RNA) where: Base-Base interactions energy: -617.481 where: short stacking energy: -270.784 Base-Backbone interact. energy: -0.625 local terms energy: -273.129543 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -73.070 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -990.524483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.524483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.924483 (E_RNA) where: Base-Base interactions energy: -606.753 where: short stacking energy: -242.579 Base-Backbone interact. energy: -2.979 local terms energy: -260.192420 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -940.815824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.815824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.215824 (E_RNA) where: Base-Base interactions energy: -564.275 where: short stacking energy: -253.903 Base-Backbone interact. energy: 2.844 local terms energy: -258.784610 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -68.510 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -911.891437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.891437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.491437 (E_RNA) where: Base-Base interactions energy: -534.173 where: short stacking energy: -252.275 Base-Backbone interact. energy: -0.233 local terms energy: -255.085128 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -66.383 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -855.756639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.756639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.156639 (E_RNA) where: Base-Base interactions energy: -493.163 where: short stacking energy: -221.269 Base-Backbone interact. energy: -0.396 local terms energy: -241.597646 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -65.904 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -773.298399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.298399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.298399 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -201.962 Base-Backbone interact. energy: -0.472 local terms energy: -222.292400 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -55.552 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -770.838365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.838365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.238365 (E_RNA) where: Base-Base interactions energy: -452.205 where: short stacking energy: -200.692 Base-Backbone interact. energy: 0.767 local terms energy: -198.799544 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -714.655418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.655418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.655418 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -175.228 Base-Backbone interact. energy: -0.047 local terms energy: -190.307204 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -728.555167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.555167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.355167 (E_RNA) where: Base-Base interactions energy: -393.443 where: short stacking energy: -189.491 Base-Backbone interact. energy: 2.999 local terms energy: -222.911452 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -693.940586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.940586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340586 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.407 local terms energy: -203.514311 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1014.709464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.709464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.109464 (E_RNA) where: Base-Base interactions energy: -619.337 where: short stacking energy: -268.621 Base-Backbone interact. energy: -3.239 local terms energy: -271.534180 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -75.475 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1004.901978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.901978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.301978 (E_RNA) where: Base-Base interactions energy: -627.074 where: short stacking energy: -250.502 Base-Backbone interact. energy: -0.205 local terms energy: -257.023364 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -926.118138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.118138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.718138 (E_RNA) where: Base-Base interactions energy: -544.410 where: short stacking energy: -240.442 Base-Backbone interact. energy: -0.448 local terms energy: -258.859753 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -924.991964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.991964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.391964 (E_RNA) where: Base-Base interactions energy: -544.782 where: short stacking energy: -244.788 Base-Backbone interact. energy: -1.982 local terms energy: -257.627643 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -833.940754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.940754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.540754 (E_RNA) where: Base-Base interactions energy: -489.936 where: short stacking energy: -224.141 Base-Backbone interact. energy: -0.664 local terms energy: -220.940818 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -64.707 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -756.873844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.873844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.073844 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -196.398 Base-Backbone interact. energy: 0.192 local terms energy: -228.151856 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -744.273883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.273883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.873883 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -197.438 Base-Backbone interact. energy: -0.402 local terms energy: -204.283595 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -728.468333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.468333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.468333 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -182.108 Base-Backbone interact. energy: 1.140 local terms energy: -205.673745 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -701.015439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.015439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215439 (E_RNA) where: Base-Base interactions energy: -386.039 where: short stacking energy: -163.293 Base-Backbone interact. energy: 0.685 local terms energy: -196.860918 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -686.492295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.492295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692295 (E_RNA) where: Base-Base interactions energy: -369.664 where: short stacking energy: -155.828 Base-Backbone interact. energy: -1.291 local terms energy: -196.738060 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1019.167843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.167843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.767843 (E_RNA) where: Base-Base interactions energy: -623.099 where: short stacking energy: -278.010 Base-Backbone interact. energy: -2.623 local terms energy: -271.046243 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1000.115120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.115120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.515120 (E_RNA) where: Base-Base interactions energy: -628.084 where: short stacking energy: -256.588 Base-Backbone interact. energy: 1.677 local terms energy: -253.108736 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -932.007540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.007540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.007540 (E_RNA) where: Base-Base interactions energy: -559.822 where: short stacking energy: -253.540 Base-Backbone interact. energy: -0.185 local terms energy: -255.000616 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -73.899 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -944.192240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.192240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.592240 (E_RNA) where: Base-Base interactions energy: -570.181 where: short stacking energy: -264.551 Base-Backbone interact. energy: -1.374 local terms energy: -252.037171 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -847.562889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.562889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.562889 (E_RNA) where: Base-Base interactions energy: -493.121 where: short stacking energy: -227.838 Base-Backbone interact. energy: -0.113 local terms energy: -237.329304 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -771.574056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.574056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.774056 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -212.115 Base-Backbone interact. energy: -0.613 local terms energy: -227.840442 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -738.818778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.818778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.018778 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -183.317 Base-Backbone interact. energy: 0.084 local terms energy: -214.481113 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -742.571920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.571920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.171920 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -180.115 Base-Backbone interact. energy: 0.901 local terms energy: -213.014404 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -729.616409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.616409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.216409 (E_RNA) where: Base-Base interactions energy: -420.309 where: short stacking energy: -178.634 Base-Backbone interact. energy: 1.041 local terms energy: -187.947962 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -683.452596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.452596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252596 (E_RNA) where: Base-Base interactions energy: -375.903 where: short stacking energy: -162.547 Base-Backbone interact. energy: 0.052 local terms energy: -192.401813 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1012.889877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.889877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.489877 (E_RNA) where: Base-Base interactions energy: -634.847 where: short stacking energy: -267.646 Base-Backbone interact. energy: 0.291 local terms energy: -255.933709 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1020.908169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.908169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.508169 (E_RNA) where: Base-Base interactions energy: -630.727 where: short stacking energy: -274.845 Base-Backbone interact. energy: -1.215 local terms energy: -266.565989 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -966.352608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.352608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.952608 (E_RNA) where: Base-Base interactions energy: -582.802 where: short stacking energy: -265.600 Base-Backbone interact. energy: -0.451 local terms energy: -260.699677 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -926.341276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.341276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.741276 (E_RNA) where: Base-Base interactions energy: -557.115 where: short stacking energy: -234.658 Base-Backbone interact. energy: -0.376 local terms energy: -248.250398 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -876.434864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.434864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.634864 (E_RNA) where: Base-Base interactions energy: -505.413 where: short stacking energy: -236.384 Base-Backbone interact. energy: -0.374 local terms energy: -251.847113 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -769.274303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.274303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.674303 (E_RNA) where: Base-Base interactions energy: -413.226 where: short stacking energy: -193.352 Base-Backbone interact. energy: -0.933 local terms energy: -234.515446 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -766.988749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.988749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.388749 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -201.622 Base-Backbone interact. energy: -0.508 local terms energy: -231.821061 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -755.797079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.797079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.197079 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -196.268 Base-Backbone interact. energy: -0.527 local terms energy: -211.225364 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -54.589 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -697.046787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.046787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.646787 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -177.484 Base-Backbone interact. energy: -1.434 local terms energy: -200.530984 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -689.998381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.998381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998381 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -175.539 Base-Backbone interact. energy: 0.995 local terms energy: -182.629253 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1022.851512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.851512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.451512 (E_RNA) where: Base-Base interactions energy: -628.561 where: short stacking energy: -261.811 Base-Backbone interact. energy: -2.039 local terms energy: -269.851843 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1003.510883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.510883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.910883 (E_RNA) where: Base-Base interactions energy: -601.647 where: short stacking energy: -257.519 Base-Backbone interact. energy: -1.709 local terms energy: -279.555027 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -943.732113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.732113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.932113 (E_RNA) where: Base-Base interactions energy: -568.142 where: short stacking energy: -256.485 Base-Backbone interact. energy: -0.069 local terms energy: -256.721097 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -968.534315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.534315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.134315 (E_RNA) where: Base-Base interactions energy: -577.881 where: short stacking energy: -271.948 Base-Backbone interact. energy: -0.646 local terms energy: -267.607417 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -72.956 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -879.539522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.539522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.139522 (E_RNA) where: Base-Base interactions energy: -526.373 where: short stacking energy: -248.232 Base-Backbone interact. energy: -1.023 local terms energy: -229.743555 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -750.518927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.518927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.718927 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -194.855 Base-Backbone interact. energy: -1.136 local terms energy: -217.987823 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -743.699639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.699639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.899639 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -176.945 Base-Backbone interact. energy: -3.581 local terms energy: -191.818897 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -717.184945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.184945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384945 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -171.836 Base-Backbone interact. energy: -1.257 local terms energy: -199.654021 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -702.340197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.340197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940197 (E_RNA) where: Base-Base interactions energy: -370.699 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.452 local terms energy: -208.789430 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -706.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653911 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.954 local terms energy: -198.709338 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1024.696624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.696624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.296624 (E_RNA) where: Base-Base interactions energy: -634.945 where: short stacking energy: -258.203 Base-Backbone interact. energy: -0.203 local terms energy: -267.148374 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1002.836099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.836099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.436099 (E_RNA) where: Base-Base interactions energy: -601.857 where: short stacking energy: -247.414 Base-Backbone interact. energy: 0.974 local terms energy: -279.552591 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -969.995584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.995584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.595584 (E_RNA) where: Base-Base interactions energy: -587.177 where: short stacking energy: -257.751 Base-Backbone interact. energy: -0.071 local terms energy: -260.348252 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -72.017 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -954.111966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.111966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.311966 (E_RNA) where: Base-Base interactions energy: -563.372 where: short stacking energy: -265.813 Base-Backbone interact. energy: 0.403 local terms energy: -272.343181 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -75.380 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -893.124811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.124811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.724811 (E_RNA) where: Base-Base interactions energy: -535.924 where: short stacking energy: -244.314 Base-Backbone interact. energy: -0.503 local terms energy: -234.297512 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -782.201452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.201452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.401452 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -201.062 Base-Backbone interact. energy: 1.626 local terms energy: -242.946512 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -744.582727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.582727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.782727 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -189.797 Base-Backbone interact. energy: -0.266 local terms energy: -212.088272 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -784.225986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.225986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.825986 (E_RNA) where: Base-Base interactions energy: -446.651 where: short stacking energy: -197.686 Base-Backbone interact. energy: 0.245 local terms energy: -215.419182 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -691.341680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.341680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741680 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -166.971 Base-Backbone interact. energy: 0.716 local terms energy: -190.602206 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -669.842992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.842992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442992 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -169.069 Base-Backbone interact. energy: -1.877 local terms energy: -169.240165 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1014.002726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.002726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.402726 (E_RNA) where: Base-Base interactions energy: -634.234 where: short stacking energy: -264.638 Base-Backbone interact. energy: -0.430 local terms energy: -258.738635 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -65.241 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -985.067553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.067553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.467553 (E_RNA) where: Base-Base interactions energy: -611.056 where: short stacking energy: -277.073 Base-Backbone interact. energy: -0.478 local terms energy: -252.933051 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -72.939 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -963.439820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.439820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.839820 (E_RNA) where: Base-Base interactions energy: -573.310 where: short stacking energy: -255.370 Base-Backbone interact. energy: 0.496 local terms energy: -270.025547 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -74.238 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -947.996884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.996884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.596884 (E_RNA) where: Base-Base interactions energy: -568.534 where: short stacking energy: -252.983 Base-Backbone interact. energy: -0.499 local terms energy: -256.564276 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -72.750 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -864.848393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.848393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.248393 (E_RNA) where: Base-Base interactions energy: -505.313 where: short stacking energy: -226.257 Base-Backbone interact. energy: 2.069 local terms energy: -241.004184 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -772.982815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.982815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.382815 (E_RNA) where: Base-Base interactions energy: -458.068 where: short stacking energy: -221.661 Base-Backbone interact. energy: -1.245 local terms energy: -193.069994 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -747.793554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.793554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.193554 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -199.520 Base-Backbone interact. energy: -1.246 local terms energy: -208.429205 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -747.195993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.195993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.195993 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -189.314 Base-Backbone interact. energy: 0.432 local terms energy: -200.309496 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -684.570382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.570382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970382 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -168.623 Base-Backbone interact. energy: 0.844 local terms energy: -185.891477 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -665.187688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.187688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.787688 (E_RNA) where: Base-Base interactions energy: -375.925 where: short stacking energy: -163.237 Base-Backbone interact. energy: -1.092 local terms energy: -165.770891 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1014.007545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.007545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.607545 (E_RNA) where: Base-Base interactions energy: -620.647 where: short stacking energy: -274.589 Base-Backbone interact. energy: -0.600 local terms energy: -270.360439 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -74.262 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -993.298057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.298057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.698057 (E_RNA) where: Base-Base interactions energy: -620.116 where: short stacking energy: -254.330 Base-Backbone interact. energy: -2.620 local terms energy: -249.962634 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -958.582036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.582036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.182036 (E_RNA) where: Base-Base interactions energy: -575.505 where: short stacking energy: -250.199 Base-Backbone interact. energy: -1.176 local terms energy: -259.501065 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -935.253333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.253333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.853333 (E_RNA) where: Base-Base interactions energy: -553.637 where: short stacking energy: -248.148 Base-Backbone interact. energy: 1.380 local terms energy: -260.596084 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -863.600107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.600107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.000107 (E_RNA) where: Base-Base interactions energy: -504.227 where: short stacking energy: -221.130 Base-Backbone interact. energy: -0.317 local terms energy: -238.455766 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -765.282687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.282687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.682687 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -181.053 Base-Backbone interact. energy: -0.168 local terms energy: -238.260192 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -753.640627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.640627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.040627 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -199.219 Base-Backbone interact. energy: -0.291 local terms energy: -204.586656 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -765.572971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.572971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.172971 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -214.533 Base-Backbone interact. energy: -0.164 local terms energy: -217.974015 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -693.596825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.596825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996825 (E_RNA) where: Base-Base interactions energy: -378.051 where: short stacking energy: -168.901 Base-Backbone interact. energy: 0.432 local terms energy: -195.378144 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -689.330035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.330035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130035 (E_RNA) where: Base-Base interactions energy: -380.173 where: short stacking energy: -173.100 Base-Backbone interact. energy: -2.312 local terms energy: -191.645725 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1007.572044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.572044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.172044 (E_RNA) where: Base-Base interactions energy: -621.748 where: short stacking energy: -264.461 Base-Backbone interact. energy: -0.712 local terms energy: -262.711498 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1014.433677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.433677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.833677 (E_RNA) where: Base-Base interactions energy: -621.001 where: short stacking energy: -263.990 Base-Backbone interact. energy: -2.491 local terms energy: -270.341210 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -949.572883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.572883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.172883 (E_RNA) where: Base-Base interactions energy: -571.003 where: short stacking energy: -244.511 Base-Backbone interact. energy: -0.685 local terms energy: -255.484515 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -930.624335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.624335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.224335 (E_RNA) where: Base-Base interactions energy: -552.288 where: short stacking energy: -235.030 Base-Backbone interact. energy: 1.611 local terms energy: -257.547903 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -70.098 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -891.199392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.199392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.799392 (E_RNA) where: Base-Base interactions energy: -516.971 where: short stacking energy: -225.563 Base-Backbone interact. energy: 0.077 local terms energy: -251.905151 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -761.373605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.373605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.173605 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -217.103 Base-Backbone interact. energy: -0.974 local terms energy: -203.537867 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -748.078642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.078642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.278642 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -187.796 Base-Backbone interact. energy: -0.374 local terms energy: -222.647877 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -757.470192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.470192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.070192 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -187.458 Base-Backbone interact. energy: -0.199 local terms energy: -208.492409 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -714.295382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.295382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.495382 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -180.096 Base-Backbone interact. energy: -0.322 local terms energy: -183.596061 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -654.235338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.235338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.635338 (E_RNA) where: Base-Base interactions energy: -373.164 where: short stacking energy: -160.959 Base-Backbone interact. energy: 3.270 local terms energy: -163.740584 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1017.322415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.322415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.922415 (E_RNA) where: Base-Base interactions energy: -635.259 where: short stacking energy: -256.973 Base-Backbone interact. energy: -4.638 local terms energy: -255.025264 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1004.721144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.721144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.321144 (E_RNA) where: Base-Base interactions energy: -616.902 where: short stacking energy: -264.994 Base-Backbone interact. energy: -0.878 local terms energy: -264.541371 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -950.531234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.531234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.931234 (E_RNA) where: Base-Base interactions energy: -566.788 where: short stacking energy: -256.027 Base-Backbone interact. energy: -2.343 local terms energy: -260.800102 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -67.559 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -949.754194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.754194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.354194 (E_RNA) where: Base-Base interactions energy: -562.651 where: short stacking energy: -250.478 Base-Backbone interact. energy: -0.315 local terms energy: -264.387911 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -67.579 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -867.690933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.690933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.290933 (E_RNA) where: Base-Base interactions energy: -505.579 where: short stacking energy: -219.526 Base-Backbone interact. energy: 0.456 local terms energy: -240.168328 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -766.584631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.584631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.584631 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -200.845 Base-Backbone interact. energy: -0.969 local terms energy: -228.942804 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -735.805423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.805423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.805423 (E_RNA) where: Base-Base interactions energy: -402.586 where: short stacking energy: -191.043 Base-Backbone interact. energy: -0.231 local terms energy: -215.988537 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -720.242415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.242415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842415 (E_RNA) where: Base-Base interactions energy: -375.750 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.552 local terms energy: -221.540745 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -697.340170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.340170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140170 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -170.310 Base-Backbone interact. energy: 0.028 local terms energy: -189.514925 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -654.260581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.260581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.660581 (E_RNA) where: Base-Base interactions energy: -345.286 where: short stacking energy: -149.375 Base-Backbone interact. energy: -1.560 local terms energy: -186.814240 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1020.502303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.502303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.102303 (E_RNA) where: Base-Base interactions energy: -622.433 where: short stacking energy: -257.461 Base-Backbone interact. energy: -5.322 local terms energy: -270.346920 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -985.535216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.535216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.135216 (E_RNA) where: Base-Base interactions energy: -599.817 where: short stacking energy: -268.281 Base-Backbone interact. energy: -1.029 local terms energy: -262.289566 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -72.607 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -961.852565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.852565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.252565 (E_RNA) where: Base-Base interactions energy: -587.637 where: short stacking energy: -243.650 Base-Backbone interact. energy: -3.191 local terms energy: -250.423955 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -904.956440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.956440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.356440 (E_RNA) where: Base-Base interactions energy: -541.726 where: short stacking energy: -240.999 Base-Backbone interact. energy: 0.025 local terms energy: -242.655053 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -847.094622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.094622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.494622 (E_RNA) where: Base-Base interactions energy: -496.885 where: short stacking energy: -217.968 Base-Backbone interact. energy: 0.089 local terms energy: -229.699149 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -776.194747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.194747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.594747 (E_RNA) where: Base-Base interactions energy: -424.068 where: short stacking energy: -196.382 Base-Backbone interact. energy: -1.075 local terms energy: -230.451735 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -744.213469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.213469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.613469 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -199.010 Base-Backbone interact. energy: -0.487 local terms energy: -195.592788 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -730.270616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.270616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.670616 (E_RNA) where: Base-Base interactions energy: -403.343 where: short stacking energy: -181.744 Base-Backbone interact. energy: 0.730 local terms energy: -207.057539 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -689.029362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.029362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829362 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -163.383 Base-Backbone interact. energy: -1.899 local terms energy: -193.596479 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -664.239599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.239599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.239599 (E_RNA) where: Base-Base interactions energy: -361.263 where: short stacking energy: -146.480 Base-Backbone interact. energy: 1.518 local terms energy: -187.495166 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1040.742961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.742961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.942961 (E_RNA) where: Base-Base interactions energy: -641.478 where: short stacking energy: -263.700 Base-Backbone interact. energy: -3.685 local terms energy: -276.780234 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -57.469 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -64.069 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -994.094638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.094638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.694638 (E_RNA) where: Base-Base interactions energy: -594.578 where: short stacking energy: -273.139 Base-Backbone interact. energy: -1.405 local terms energy: -275.711618 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -950.863431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.863431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.263431 (E_RNA) where: Base-Base interactions energy: -572.188 where: short stacking energy: -240.051 Base-Backbone interact. energy: -2.285 local terms energy: -255.790316 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -69.886 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -917.029214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.029214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.229214 (E_RNA) where: Base-Base interactions energy: -552.310 where: short stacking energy: -252.206 Base-Backbone interact. energy: -0.231 local terms energy: -245.688938 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -906.851438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.851438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.451438 (E_RNA) where: Base-Base interactions energy: -525.349 where: short stacking energy: -239.442 Base-Backbone interact. energy: -1.475 local terms energy: -257.627142 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -788.323703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.323703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.923703 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -203.178 Base-Backbone interact. energy: -0.553 local terms energy: -234.011026 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -754.814066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.814066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.014066 (E_RNA) where: Base-Base interactions energy: -418.485 where: short stacking energy: -194.875 Base-Backbone interact. energy: -0.593 local terms energy: -216.935819 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -698.833534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.833534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433534 (E_RNA) where: Base-Base interactions energy: -385.027 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.451 local terms energy: -190.955048 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -699.222466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.222466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622466 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -184.233 Base-Backbone interact. energy: 5.108 local terms energy: -191.729776 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -662.471041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.471041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.871041 (E_RNA) where: Base-Base interactions energy: -343.838 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.502 local terms energy: -197.530513 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1004.323424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.323424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.923424 (E_RNA) where: Base-Base interactions energy: -633.814 where: short stacking energy: -256.131 Base-Backbone interact. energy: -0.566 local terms energy: -247.543669 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -63.718 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -997.283786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.283786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.883786 (E_RNA) where: Base-Base interactions energy: -614.769 where: short stacking energy: -262.553 Base-Backbone interact. energy: -1.532 local terms energy: -258.582741 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -951.778010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.778010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.378010 (E_RNA) where: Base-Base interactions energy: -575.048 where: short stacking energy: -254.406 Base-Backbone interact. energy: 0.167 local terms energy: -254.497008 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -909.888556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.888556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.488556 (E_RNA) where: Base-Base interactions energy: -547.559 where: short stacking energy: -247.370 Base-Backbone interact. energy: 0.040 local terms energy: -239.968966 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -68.201 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -911.861361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.861361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.861361 (E_RNA) where: Base-Base interactions energy: -541.344 where: short stacking energy: -241.306 Base-Backbone interact. energy: -0.298 local terms energy: -253.220061 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -761.453390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.453390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.053390 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -189.832 Base-Backbone interact. energy: 0.402 local terms energy: -222.836665 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -744.307428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.307428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.907428 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -193.192 Base-Backbone interact. energy: -0.239 local terms energy: -211.575729 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -716.541594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.541594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741594 (E_RNA) where: Base-Base interactions energy: -395.680 where: short stacking energy: -179.250 Base-Backbone interact. energy: 3.800 local terms energy: -205.862011 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -712.481992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.481992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681992 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -172.842 Base-Backbone interact. energy: 3.178 local terms energy: -213.023819 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -680.543607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.543607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.743607 (E_RNA) where: Base-Base interactions energy: -384.119 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.971 local terms energy: -176.652888 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1016.851070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.851070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.451070 (E_RNA) where: Base-Base interactions energy: -648.213 where: short stacking energy: -261.989 Base-Backbone interact. energy: -0.071 local terms energy: -246.167915 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -988.058757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.058757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.658757 (E_RNA) where: Base-Base interactions energy: -609.615 where: short stacking energy: -252.703 Base-Backbone interact. energy: -1.017 local terms energy: -255.026386 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -926.773104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.773104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.373104 (E_RNA) where: Base-Base interactions energy: -559.558 where: short stacking energy: -253.616 Base-Backbone interact. energy: -0.203 local terms energy: -244.612580 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -939.854727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.854727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.454727 (E_RNA) where: Base-Base interactions energy: -562.706 where: short stacking energy: -235.296 Base-Backbone interact. energy: -0.465 local terms energy: -254.284212 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -65.385 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -908.386704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.386704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.586704 (E_RNA) where: Base-Base interactions energy: -546.091 where: short stacking energy: -248.323 Base-Backbone interact. energy: 2.065 local terms energy: -245.561012 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -780.012778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.012778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.612778 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -199.874 Base-Backbone interact. energy: -0.042 local terms energy: -226.141451 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -767.127187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.127187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.527187 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -197.854 Base-Backbone interact. energy: 1.531 local terms energy: -211.606903 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -735.377176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.377176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.777176 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -176.073 Base-Backbone interact. energy: 0.285 local terms energy: -190.514208 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -690.495075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.495075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.095075 (E_RNA) where: Base-Base interactions energy: -385.192 where: short stacking energy: -171.672 Base-Backbone interact. energy: -1.633 local terms energy: -181.269782 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -686.239180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.239180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.839180 (E_RNA) where: Base-Base interactions energy: -375.230 where: short stacking energy: -168.343 Base-Backbone interact. energy: 0.921 local terms energy: -189.529864 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1016.455218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.455218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.055218 (E_RNA) where: Base-Base interactions energy: -626.713 where: short stacking energy: -252.295 Base-Backbone interact. energy: 1.443 local terms energy: -268.785332 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -982.133606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.133606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.533606 (E_RNA) where: Base-Base interactions energy: -600.194 where: short stacking energy: -256.404 Base-Backbone interact. energy: -0.402 local terms energy: -260.938342 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -67.819 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -920.972662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.972662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.372662 (E_RNA) where: Base-Base interactions energy: -527.511 where: short stacking energy: -254.058 Base-Backbone interact. energy: -0.281 local terms energy: -272.580708 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -46.897 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -947.450263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.450263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.050263 (E_RNA) where: Base-Base interactions energy: -575.693 where: short stacking energy: -249.197 Base-Backbone interact. energy: -1.977 local terms energy: -247.379718 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -920.656825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.656825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.856825 (E_RNA) where: Base-Base interactions energy: -552.814 where: short stacking energy: -244.679 Base-Backbone interact. energy: -1.437 local terms energy: -247.605516 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -770.759585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.759585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.759585 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -207.146 Base-Backbone interact. energy: -0.477 local terms energy: -240.449787 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -738.193581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.193581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.593581 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -178.840 Base-Backbone interact. energy: 0.220 local terms energy: -206.964617 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -707.890838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.890838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490838 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -177.727 Base-Backbone interact. energy: -0.434 local terms energy: -191.491857 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -717.725254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.725254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.325254 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -185.034 Base-Backbone interact. energy: -0.028 local terms energy: -199.550803 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -692.484344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.484344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084344 (E_RNA) where: Base-Base interactions energy: -396.749 where: short stacking energy: -190.085 Base-Backbone interact. energy: -0.953 local terms energy: -181.382130 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1010.830396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.830396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.430396 (E_RNA) where: Base-Base interactions energy: -638.232 where: short stacking energy: -255.623 Base-Backbone interact. energy: -3.360 local terms energy: -246.838932 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -988.309752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.309752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.909752 (E_RNA) where: Base-Base interactions energy: -600.316 where: short stacking energy: -265.496 Base-Backbone interact. energy: 0.121 local terms energy: -265.714429 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -956.593622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.593622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.193622 (E_RNA) where: Base-Base interactions energy: -593.994 where: short stacking energy: -241.211 Base-Backbone interact. energy: 0.738 local terms energy: -240.937393 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -917.083571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.083571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.683571 (E_RNA) where: Base-Base interactions energy: -543.566 where: short stacking energy: -254.179 Base-Backbone interact. energy: -0.566 local terms energy: -250.552060 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -69.641 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -912.957557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.957557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.357557 (E_RNA) where: Base-Base interactions energy: -542.533 where: short stacking energy: -249.270 Base-Backbone interact. energy: 0.702 local terms energy: -250.526530 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -753.767551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.767551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.567551 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -198.946 Base-Backbone interact. energy: -0.720 local terms energy: -210.407714 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -741.126565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.126565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.526565 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -188.040 Base-Backbone interact. energy: 0.056 local terms energy: -197.567030 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -764.652364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.652364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.052364 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -200.660 Base-Backbone interact. energy: -1.780 local terms energy: -224.604353 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -705.518778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.518778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118778 (E_RNA) where: Base-Base interactions energy: -389.611 where: short stacking energy: -175.593 Base-Backbone interact. energy: 5.735 local terms energy: -199.243357 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -664.846550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.846550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.046550 (E_RNA) where: Base-Base interactions energy: -352.778 where: short stacking energy: -155.802 Base-Backbone interact. energy: -1.058 local terms energy: -192.210717 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1018.370398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.370398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.970398 (E_RNA) where: Base-Base interactions energy: -628.278 where: short stacking energy: -264.213 Base-Backbone interact. energy: -1.121 local terms energy: -266.571420 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -66.220 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -990.016170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.016170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.416170 (E_RNA) where: Base-Base interactions energy: -587.672 where: short stacking energy: -267.616 Base-Backbone interact. energy: -1.423 local terms energy: -280.321727 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -956.174967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.174967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.374967 (E_RNA) where: Base-Base interactions energy: -572.351 where: short stacking energy: -250.392 Base-Backbone interact. energy: -2.377 local terms energy: -262.646415 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -69.954 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -912.822630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.822630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.022630 (E_RNA) where: Base-Base interactions energy: -535.168 where: short stacking energy: -231.120 Base-Backbone interact. energy: -0.609 local terms energy: -258.246047 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -889.362395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.362395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.562395 (E_RNA) where: Base-Base interactions energy: -517.849 where: short stacking energy: -235.462 Base-Backbone interact. energy: -0.600 local terms energy: -252.113046 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -780.748992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.748992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.148992 (E_RNA) where: Base-Base interactions energy: -452.289 where: short stacking energy: -193.242 Base-Backbone interact. energy: -0.898 local terms energy: -206.962310 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -725.712558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.712558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.912558 (E_RNA) where: Base-Base interactions energy: -401.991 where: short stacking energy: -189.407 Base-Backbone interact. energy: -0.389 local terms energy: -204.531896 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -757.702234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.702234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.102234 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -194.708 Base-Backbone interact. energy: -0.271 local terms energy: -216.464468 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -723.846007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.846007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446007 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -192.826 Base-Backbone interact. energy: -1.652 local terms energy: -188.075071 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -670.006761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.006761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806761 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -173.699 Base-Backbone interact. energy: 3.669 local terms energy: -175.173620 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1035.019432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.019432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.419432 (E_RNA) where: Base-Base interactions energy: -652.128 where: short stacking energy: -270.006 Base-Backbone interact. energy: -4.106 local terms energy: -258.186148 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -996.045516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.045516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.445516 (E_RNA) where: Base-Base interactions energy: -602.389 where: short stacking energy: -250.910 Base-Backbone interact. energy: -1.588 local terms energy: -271.468457 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -953.391759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.391759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.991759 (E_RNA) where: Base-Base interactions energy: -581.318 where: short stacking energy: -251.106 Base-Backbone interact. energy: -0.019 local terms energy: -249.654784 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -920.403078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.403078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.803078 (E_RNA) where: Base-Base interactions energy: -552.039 where: short stacking energy: -245.213 Base-Backbone interact. energy: 0.361 local terms energy: -248.125418 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -69.510 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -893.061641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.061641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.461641 (E_RNA) where: Base-Base interactions energy: -516.634 where: short stacking energy: -232.422 Base-Backbone interact. energy: -0.424 local terms energy: -255.403231 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -783.256980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.256980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.856980 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -193.207 Base-Backbone interact. energy: 0.229 local terms energy: -232.348823 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -752.825602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.825602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.225602 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -178.939 Base-Backbone interact. energy: -0.989 local terms energy: -217.296924 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -713.391216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.391216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791216 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.969 local terms energy: -188.129048 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -718.723684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.723684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923684 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -196.298 Base-Backbone interact. energy: 1.085 local terms energy: -198.561726 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -668.423587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.423587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423587 (E_RNA) where: Base-Base interactions energy: -375.932 where: short stacking energy: -169.553 Base-Backbone interact. energy: -2.467 local terms energy: -173.024506 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1008.708637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.708637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.308637 (E_RNA) where: Base-Base interactions energy: -621.616 where: short stacking energy: -252.289 Base-Backbone interact. energy: 2.702 local terms energy: -267.394233 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -977.273654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.273654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.673654 (E_RNA) where: Base-Base interactions energy: -591.854 where: short stacking energy: -272.344 Base-Backbone interact. energy: -1.903 local terms energy: -262.916864 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -73.515 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -948.352088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.352088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.952088 (E_RNA) where: Base-Base interactions energy: -562.465 where: short stacking energy: -247.162 Base-Backbone interact. energy: -2.933 local terms energy: -260.554234 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -66.324 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -944.010834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.010834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.610834 (E_RNA) where: Base-Base interactions energy: -568.545 where: short stacking energy: -258.396 Base-Backbone interact. energy: -1.000 local terms energy: -252.065547 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -886.020526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.020526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.420526 (E_RNA) where: Base-Base interactions energy: -535.523 where: short stacking energy: -223.487 Base-Backbone interact. energy: -1.223 local terms energy: -228.674343 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -59.101 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -763.831660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.831660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.231660 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -186.747 Base-Backbone interact. energy: -0.604 local terms energy: -229.134805 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -63.525 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -758.853040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.853040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.053040 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -193.160 Base-Backbone interact. energy: -1.069 local terms energy: -217.843791 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -694.018863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.018863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618863 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -166.105 Base-Backbone interact. energy: -1.440 local terms energy: -181.826384 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -703.041277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.041277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.241277 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.560 local terms energy: -187.613053 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -681.993546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.993546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993546 (E_RNA) where: Base-Base interactions energy: -375.774 where: short stacking energy: -162.028 Base-Backbone interact. energy: 0.615 local terms energy: -189.835154 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1010.144179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.144179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.544179 (E_RNA) where: Base-Base interactions energy: -633.188 where: short stacking energy: -265.003 Base-Backbone interact. energy: 3.587 local terms energy: -259.943061 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -982.554086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.554086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.954086 (E_RNA) where: Base-Base interactions energy: -590.749 where: short stacking energy: -260.376 Base-Backbone interact. energy: -0.949 local terms energy: -270.256369 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -71.259 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -958.284361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.284361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.484361 (E_RNA) where: Base-Base interactions energy: -568.396 where: short stacking energy: -258.686 Base-Backbone interact. energy: -0.272 local terms energy: -270.815933 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -79.837 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -960.670023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.670023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.270023 (E_RNA) where: Base-Base interactions energy: -599.337 where: short stacking energy: -251.077 Base-Backbone interact. energy: -0.116 local terms energy: -238.816906 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -891.358702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.358702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.558702 (E_RNA) where: Base-Base interactions energy: -513.404 where: short stacking energy: -239.149 Base-Backbone interact. energy: -0.023 local terms energy: -259.131765 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -66.820 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -787.690167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.690167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.090167 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -212.410 Base-Backbone interact. energy: -0.294 local terms energy: -231.721050 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -711.811717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.811717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.411717 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -162.523 Base-Backbone interact. energy: -1.069 local terms energy: -205.649715 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -733.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864087 (E_RNA) where: Base-Base interactions energy: -396.158 where: short stacking energy: -174.794 Base-Backbone interact. energy: -0.204 local terms energy: -214.501598 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -654.864520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.864520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464520 (E_RNA) where: Base-Base interactions energy: -360.786 where: short stacking energy: -157.814 Base-Backbone interact. energy: 2.050 local terms energy: -173.728178 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -694.415136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.415136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615136 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -169.399 Base-Backbone interact. energy: -1.394 local terms energy: -181.247631 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1020.808945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.808945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.408945 (E_RNA) where: Base-Base interactions energy: -642.523 where: short stacking energy: -266.282 Base-Backbone interact. energy: 3.154 local terms energy: -259.039750 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -989.796031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.796031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.196031 (E_RNA) where: Base-Base interactions energy: -619.564 where: short stacking energy: -255.209 Base-Backbone interact. energy: -1.924 local terms energy: -247.707412 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -958.794799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.794799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.394799 (E_RNA) where: Base-Base interactions energy: -574.425 where: short stacking energy: -259.955 Base-Backbone interact. energy: -0.194 local terms energy: -261.775080 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -75.625 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -918.872895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.872895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.272895 (E_RNA) where: Base-Base interactions energy: -531.131 where: short stacking energy: -235.220 Base-Backbone interact. energy: -2.443 local terms energy: -264.699127 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -894.175044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.175044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.575044 (E_RNA) where: Base-Base interactions energy: -523.508 where: short stacking energy: -242.763 Base-Backbone interact. energy: 0.883 local terms energy: -250.949548 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -67.172 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -765.229619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.229619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.829619 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -211.556 Base-Backbone interact. energy: -1.135 local terms energy: -215.662471 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -738.965602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.965602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.165602 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -200.512 Base-Backbone interact. energy: -0.426 local terms energy: -205.753235 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -730.621525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.621525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.021525 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -189.272 Base-Backbone interact. energy: -1.049 local terms energy: -185.498901 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -700.495545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.495545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695545 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -176.374 Base-Backbone interact. energy: -0.757 local terms energy: -190.960828 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -692.149439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.149439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149439 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.500 local terms energy: -203.455507 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1013.702822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.702822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.302822 (E_RNA) where: Base-Base interactions energy: -636.662 where: short stacking energy: -261.501 Base-Backbone interact. energy: -0.181 local terms energy: -254.460088 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -979.687483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.687483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.087483 (E_RNA) where: Base-Base interactions energy: -602.706 where: short stacking energy: -260.323 Base-Backbone interact. energy: -0.497 local terms energy: -255.884155 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -69.223 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -936.657330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.657330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.057330 (E_RNA) where: Base-Base interactions energy: -581.237 where: short stacking energy: -252.787 Base-Backbone interact. energy: -0.636 local terms energy: -234.184759 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -930.261364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.261364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.661364 (E_RNA) where: Base-Base interactions energy: -556.885 where: short stacking energy: -240.684 Base-Backbone interact. energy: -0.026 local terms energy: -252.751066 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -74.730 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -873.336443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.336443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.536443 (E_RNA) where: Base-Base interactions energy: -503.641 where: short stacking energy: -227.499 Base-Backbone interact. energy: -0.614 local terms energy: -250.281351 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -68.262 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -797.503964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.503964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.503964 (E_RNA) where: Base-Base interactions energy: -463.745 where: short stacking energy: -214.571 Base-Backbone interact. energy: -0.555 local terms energy: -216.204091 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -783.456349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.456349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.056349 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -209.936 Base-Backbone interact. energy: 1.427 local terms energy: -218.445475 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -709.181325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.181325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.981325 (E_RNA) where: Base-Base interactions energy: -380.760 where: short stacking energy: -181.387 Base-Backbone interact. energy: 3.349 local terms energy: -216.569833 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -695.361486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.361486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961486 (E_RNA) where: Base-Base interactions energy: -363.096 where: short stacking energy: -158.547 Base-Backbone interact. energy: 1.648 local terms energy: -211.513525 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -676.308349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.308349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.908349 (E_RNA) where: Base-Base interactions energy: -362.640 where: short stacking energy: -149.579 Base-Backbone interact. energy: 0.038 local terms energy: -191.305602 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1024.929134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.929134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.329134 (E_RNA) where: Base-Base interactions energy: -636.001 where: short stacking energy: -264.262 Base-Backbone interact. energy: -0.962 local terms energy: -267.366401 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -997.112624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.112624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.712624 (E_RNA) where: Base-Base interactions energy: -605.461 where: short stacking energy: -272.228 Base-Backbone interact. energy: -1.523 local terms energy: -267.728904 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -950.702539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.702539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.302539 (E_RNA) where: Base-Base interactions energy: -579.353 where: short stacking energy: -246.734 Base-Backbone interact. energy: -2.723 local terms energy: -246.226838 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -936.611975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.611975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.011975 (E_RNA) where: Base-Base interactions energy: -553.074 where: short stacking energy: -252.045 Base-Backbone interact. energy: -0.559 local terms energy: -262.378258 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -883.196417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.196417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.596417 (E_RNA) where: Base-Base interactions energy: -515.652 where: short stacking energy: -229.066 Base-Backbone interact. energy: -0.415 local terms energy: -246.529295 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -787.496131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.496131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.096131 (E_RNA) where: Base-Base interactions energy: -458.338 where: short stacking energy: -207.150 Base-Backbone interact. energy: -1.804 local terms energy: -204.953294 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -741.789222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.789222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.989222 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -183.712 Base-Backbone interact. energy: -2.197 local terms energy: -223.227148 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -713.975570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.975570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375570 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -182.623 Base-Backbone interact. energy: -0.472 local terms energy: -217.043234 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -738.421809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.421809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.621809 (E_RNA) where: Base-Base interactions energy: -398.294 where: short stacking energy: -185.341 Base-Backbone interact. energy: -0.424 local terms energy: -220.904190 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -683.482564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.482564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.682564 (E_RNA) where: Base-Base interactions energy: -377.902 where: short stacking energy: -167.402 Base-Backbone interact. energy: -1.471 local terms energy: -185.310209 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1016.138261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.138261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.738261 (E_RNA) where: Base-Base interactions energy: -640.482 where: short stacking energy: -268.758 Base-Backbone interact. energy: -1.576 local terms energy: -251.680045 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -61.441 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -997.879771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.879771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.879771 (E_RNA) where: Base-Base interactions energy: -612.086 where: short stacking energy: -254.842 Base-Backbone interact. energy: -1.610 local terms energy: -267.183129 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -73.028 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -943.109415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.109415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.509415 (E_RNA) where: Base-Base interactions energy: -568.874 where: short stacking energy: -248.007 Base-Backbone interact. energy: -0.960 local terms energy: -252.674609 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -67.077 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -916.535996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.535996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.135996 (E_RNA) where: Base-Base interactions energy: -551.378 where: short stacking energy: -250.057 Base-Backbone interact. energy: 2.398 local terms energy: -245.156501 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -870.804078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.804078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.204078 (E_RNA) where: Base-Base interactions energy: -516.404 where: short stacking energy: -237.696 Base-Backbone interact. energy: -0.199 local terms energy: -233.601179 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -786.179269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.179269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.379269 (E_RNA) where: Base-Base interactions energy: -454.696 where: short stacking energy: -226.823 Base-Backbone interact. energy: -0.805 local terms energy: -211.878214 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -53.797 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -741.672453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.672453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.672453 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -187.592 Base-Backbone interact. energy: -0.703 local terms energy: -223.512370 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -741.370330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.370330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.770330 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -189.460 Base-Backbone interact. energy: -0.538 local terms energy: -219.679653 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -739.586724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.586724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.186724 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -174.774 Base-Backbone interact. energy: 0.858 local terms energy: -213.154547 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -678.804328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.804328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.004328 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -180.556 Base-Backbone interact. energy: -1.238 local terms energy: -185.667303 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1007.534180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.534180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.134180 (E_RNA) where: Base-Base interactions energy: -618.500 where: short stacking energy: -254.471 Base-Backbone interact. energy: -2.379 local terms energy: -264.254738 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -983.745607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.745607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.345607 (E_RNA) where: Base-Base interactions energy: -592.134 where: short stacking energy: -257.231 Base-Backbone interact. energy: -1.061 local terms energy: -268.151490 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -949.751080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.751080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.951080 (E_RNA) where: Base-Base interactions energy: -574.305 where: short stacking energy: -251.399 Base-Backbone interact. energy: -1.710 local terms energy: -254.935447 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -916.262763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.262763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.862763 (E_RNA) where: Base-Base interactions energy: -536.211 where: short stacking energy: -250.847 Base-Backbone interact. energy: -0.321 local terms energy: -257.330173 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -67.010 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -853.468260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.468260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.868260 (E_RNA) where: Base-Base interactions energy: -496.652 where: short stacking energy: -231.890 Base-Backbone interact. energy: 0.582 local terms energy: -236.798860 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -790.385003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.385003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.985003 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -206.308 Base-Backbone interact. energy: 2.707 local terms energy: -230.533494 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -771.527788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.527788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.127788 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -209.204 Base-Backbone interact. energy: -0.930 local terms energy: -225.635297 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -744.319602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.319602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.719602 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -191.969 Base-Backbone interact. energy: -1.441 local terms energy: -192.139940 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -721.017815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.017815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417815 (E_RNA) where: Base-Base interactions energy: -407.306 where: short stacking energy: -169.850 Base-Backbone interact. energy: 1.320 local terms energy: -194.432315 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -671.297614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.297614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.297614 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -145.803 Base-Backbone interact. energy: -1.233 local terms energy: -185.237983 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1011.004750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.004750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.404750 (E_RNA) where: Base-Base interactions energy: -625.369 where: short stacking energy: -256.652 Base-Backbone interact. energy: -0.760 local terms energy: -264.275087 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -993.677094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.677094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.077094 (E_RNA) where: Base-Base interactions energy: -618.217 where: short stacking energy: -266.821 Base-Backbone interact. energy: -1.694 local terms energy: -253.166367 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -72.512 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -948.950181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.950181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.550181 (E_RNA) where: Base-Base interactions energy: -573.279 where: short stacking energy: -235.531 Base-Backbone interact. energy: -0.383 local terms energy: -252.887832 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -921.203024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.203024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.603024 (E_RNA) where: Base-Base interactions energy: -557.728 where: short stacking energy: -254.591 Base-Backbone interact. energy: -0.328 local terms energy: -242.546220 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -808.248016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.248016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.848016 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -204.629 Base-Backbone interact. energy: -0.451 local terms energy: -245.152124 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -59.728 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -767.395512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.395512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.795512 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -181.935 Base-Backbone interact. energy: -1.679 local terms energy: -212.139833 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -738.032752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.032752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.432752 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -190.608 Base-Backbone interact. energy: -0.103 local terms energy: -209.929323 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -740.642057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.642057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.042057 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -181.291 Base-Backbone interact. energy: -1.273 local terms energy: -194.086826 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -708.962999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.962999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762999 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -196.419 Base-Backbone interact. energy: -0.755 local terms energy: -184.762429 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -684.435552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.435552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235552 (E_RNA) where: Base-Base interactions energy: -375.844 where: short stacking energy: -177.357 Base-Backbone interact. energy: -0.664 local terms energy: -192.727418 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1017.273891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.273891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.673891 (E_RNA) where: Base-Base interactions energy: -631.170 where: short stacking energy: -263.082 Base-Backbone interact. energy: -2.076 local terms energy: -263.427564 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -957.553686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.553686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.953686 (E_RNA) where: Base-Base interactions energy: -587.196 where: short stacking energy: -252.850 Base-Backbone interact. energy: 0.566 local terms energy: -250.323752 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -975.640846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.640846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.040846 (E_RNA) where: Base-Base interactions energy: -595.210 where: short stacking energy: -237.246 Base-Backbone interact. energy: -0.754 local terms energy: -259.077056 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -66.392 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -931.088689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.088689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.688689 (E_RNA) where: Base-Base interactions energy: -560.253 where: short stacking energy: -252.737 Base-Backbone interact. energy: -1.191 local terms energy: -247.244297 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -72.499 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -799.892863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.892863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.292863 (E_RNA) where: Base-Base interactions energy: -464.215 where: short stacking energy: -215.883 Base-Backbone interact. energy: -0.565 local terms energy: -214.512995 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -753.275550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.275550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.475550 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -195.517 Base-Backbone interact. energy: -0.015 local terms energy: -225.922383 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -764.001681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.001681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.401681 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -195.281 Base-Backbone interact. energy: -0.942 local terms energy: -224.155821 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -730.551727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.551727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.751727 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -193.447 Base-Backbone interact. energy: -0.307 local terms energy: -211.989787 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -735.081719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.081719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.481719 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -179.859 Base-Backbone interact. energy: 1.019 local terms energy: -206.095695 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -661.717590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.717590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117590 (E_RNA) where: Base-Base interactions energy: -358.296 where: short stacking energy: -157.930 Base-Backbone interact. energy: -1.034 local terms energy: -190.788092 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1005.349359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.349359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.549359 (E_RNA) where: Base-Base interactions energy: -627.087 where: short stacking energy: -256.332 Base-Backbone interact. energy: -1.146 local terms energy: -258.316974 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -962.617227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.617227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.217227 (E_RNA) where: Base-Base interactions energy: -585.871 where: short stacking energy: -248.070 Base-Backbone interact. energy: 0.397 local terms energy: -254.742660 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -66.392 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -966.937376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.937376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.337376 (E_RNA) where: Base-Base interactions energy: -598.817 where: short stacking energy: -260.162 Base-Backbone interact. energy: -0.596 local terms energy: -246.924017 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -71.876 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -930.111855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.111855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.511855 (E_RNA) where: Base-Base interactions energy: -560.108 where: short stacking energy: -243.083 Base-Backbone interact. energy: -2.549 local terms energy: -246.854988 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -67.779 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -783.532301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.532301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.132301 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -195.959 Base-Backbone interact. energy: 1.445 local terms energy: -243.976256 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -784.678915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.678915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.078915 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -203.845 Base-Backbone interact. energy: -0.948 local terms energy: -222.191737 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -746.982993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.982993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.182993 (E_RNA) where: Base-Base interactions energy: -414.962 where: short stacking energy: -196.947 Base-Backbone interact. energy: -2.225 local terms energy: -210.995654 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -743.377779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.377779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.977779 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -192.155 Base-Backbone interact. energy: -0.185 local terms energy: -223.572468 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -698.056056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.056056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.656056 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.814 local terms energy: -183.588225 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -674.993110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.993110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.193110 (E_RNA) where: Base-Base interactions energy: -374.104 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.942 local terms energy: -181.146902 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1009.237040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.237040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.837040 (E_RNA) where: Base-Base interactions energy: -645.666 where: short stacking energy: -260.515 Base-Backbone interact. energy: -2.786 local terms energy: -238.385397 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -994.113718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.113718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.713718 (E_RNA) where: Base-Base interactions energy: -606.600 where: short stacking energy: -250.351 Base-Backbone interact. energy: -0.053 local terms energy: -265.060509 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -962.976828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.976828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.576828 (E_RNA) where: Base-Base interactions energy: -604.175 where: short stacking energy: -258.329 Base-Backbone interact. energy: -2.435 local terms energy: -233.966903 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -917.331769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.331769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.931769 (E_RNA) where: Base-Base interactions energy: -547.428 where: short stacking energy: -223.197 Base-Backbone interact. energy: -1.106 local terms energy: -246.398042 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -829.655450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.655450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.055450 (E_RNA) where: Base-Base interactions energy: -478.053 where: short stacking energy: -234.401 Base-Backbone interact. energy: -1.234 local terms energy: -229.769155 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -781.577213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.577213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.577213 (E_RNA) where: Base-Base interactions energy: -446.821 where: short stacking energy: -207.785 Base-Backbone interact. energy: 0.263 local terms energy: -218.019232 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -743.653046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.653046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.053046 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -198.679 Base-Backbone interact. energy: -0.441 local terms energy: -204.555081 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -734.181563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.181563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.581563 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -187.833 Base-Backbone interact. energy: 0.238 local terms energy: -201.353151 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -682.327316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.327316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.727316 (E_RNA) where: Base-Base interactions energy: -381.898 where: short stacking energy: -154.591 Base-Backbone interact. energy: 8.458 local terms energy: -188.287707 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -694.238532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.238532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.438532 (E_RNA) where: Base-Base interactions energy: -387.982 where: short stacking energy: -150.141 Base-Backbone interact. energy: -1.558 local terms energy: -185.899029 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1023.503390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.503390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.103390 (E_RNA) where: Base-Base interactions energy: -646.979 where: short stacking energy: -253.400 Base-Backbone interact. energy: -1.102 local terms energy: -253.021907 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -62.883 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1004.449446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.449446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.849446 (E_RNA) where: Base-Base interactions energy: -612.981 where: short stacking energy: -257.162 Base-Backbone interact. energy: -1.084 local terms energy: -269.783711 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -70.164 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -970.919709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.919709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.319709 (E_RNA) where: Base-Base interactions energy: -593.109 where: short stacking energy: -251.712 Base-Backbone interact. energy: -0.901 local terms energy: -256.309833 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -922.595685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.595685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.795685 (E_RNA) where: Base-Base interactions energy: -554.825 where: short stacking energy: -241.712 Base-Backbone interact. energy: 0.558 local terms energy: -249.528756 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -836.330937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.330937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.930937 (E_RNA) where: Base-Base interactions energy: -455.678 where: short stacking energy: -218.759 Base-Backbone interact. energy: -0.884 local terms energy: -257.368541 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -779.310352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.310352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.710352 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -220.274 Base-Backbone interact. energy: 0.501 local terms energy: -226.089507 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -746.222719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.222719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.622719 (E_RNA) where: Base-Base interactions energy: -403.919 where: short stacking energy: -181.886 Base-Backbone interact. energy: 0.515 local terms energy: -222.218152 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -717.037383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.037383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.237383 (E_RNA) where: Base-Base interactions energy: -404.980 where: short stacking energy: -188.577 Base-Backbone interact. energy: -0.314 local terms energy: -192.943012 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -693.524996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.524996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524996 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -162.924 Base-Backbone interact. energy: -1.174 local terms energy: -180.178638 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -661.061127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.061127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.861127 (E_RNA) where: Base-Base interactions energy: -358.906 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.594 local terms energy: -186.361288 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1003.172170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.172170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.772170 (E_RNA) where: Base-Base interactions energy: -629.953 where: short stacking energy: -247.649 Base-Backbone interact. energy: -2.538 local terms energy: -248.280931 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -981.141830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.141830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.541830 (E_RNA) where: Base-Base interactions energy: -589.258 where: short stacking energy: -266.718 Base-Backbone interact. energy: 1.112 local terms energy: -272.395911 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -957.781867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.781867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.381867 (E_RNA) where: Base-Base interactions energy: -585.572 where: short stacking energy: -234.022 Base-Backbone interact. energy: -0.836 local terms energy: -248.973076 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -922.378115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.378115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.978115 (E_RNA) where: Base-Base interactions energy: -542.372 where: short stacking energy: -246.789 Base-Backbone interact. energy: 0.813 local terms energy: -258.418617 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -816.494953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.494953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.694953 (E_RNA) where: Base-Base interactions energy: -448.547 where: short stacking energy: -210.285 Base-Backbone interact. energy: -2.262 local terms energy: -246.886095 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -68.486 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -787.097064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.097064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.497064 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -210.497 Base-Backbone interact. energy: 2.475 local terms energy: -223.679002 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -753.620586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.620586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.020586 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -204.143 Base-Backbone interact. energy: -1.263 local terms energy: -190.328655 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -727.813823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.813823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.413823 (E_RNA) where: Base-Base interactions energy: -391.119 where: short stacking energy: -163.312 Base-Backbone interact. energy: -3.023 local terms energy: -211.271494 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -712.242011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.242011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642011 (E_RNA) where: Base-Base interactions energy: -380.579 where: short stacking energy: -160.370 Base-Backbone interact. energy: 0.100 local terms energy: -211.163363 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -698.621973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.621973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.021973 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.584 local terms energy: -187.227654 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1001.403468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.403468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.803468 (E_RNA) where: Base-Base interactions energy: -623.277 where: short stacking energy: -251.504 Base-Backbone interact. energy: -2.751 local terms energy: -254.775458 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -978.948310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.948310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.548310 (E_RNA) where: Base-Base interactions energy: -589.700 where: short stacking energy: -256.014 Base-Backbone interact. energy: 0.099 local terms energy: -266.946762 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -922.118706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.118706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.518706 (E_RNA) where: Base-Base interactions energy: -544.700 where: short stacking energy: -244.687 Base-Backbone interact. energy: -0.604 local terms energy: -256.214520 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -916.921396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.921396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.321396 (E_RNA) where: Base-Base interactions energy: -559.640 where: short stacking energy: -249.172 Base-Backbone interact. energy: -1.068 local terms energy: -235.613661 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -787.216385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.216385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.816385 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -223.038 Base-Backbone interact. energy: -0.773 local terms energy: -226.593299 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -789.883361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.883361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.283361 (E_RNA) where: Base-Base interactions energy: -446.457 where: short stacking energy: -204.062 Base-Backbone interact. energy: 1.192 local terms energy: -224.018344 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -723.157010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.157010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.557010 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -177.846 Base-Backbone interact. energy: -0.133 local terms energy: -188.859295 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -716.690778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.690778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290778 (E_RNA) where: Base-Base interactions energy: -389.066 where: short stacking energy: -178.567 Base-Backbone interact. energy: -0.249 local terms energy: -204.974954 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -718.981370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.981370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181370 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -191.374 Base-Backbone interact. energy: -2.330 local terms energy: -192.963070 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -687.690148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.690148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690148 (E_RNA) where: Base-Base interactions energy: -379.634 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.455 local terms energy: -190.601758 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -990.757117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.757117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.757117 (E_RNA) where: Base-Base interactions energy: -621.300 where: short stacking energy: -253.815 Base-Backbone interact. energy: -2.165 local terms energy: -250.292315 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -982.694592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.694592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.094592 (E_RNA) where: Base-Base interactions energy: -592.530 where: short stacking energy: -258.822 Base-Backbone interact. energy: -1.958 local terms energy: -267.605954 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -68.717 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -933.593028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.593028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.193028 (E_RNA) where: Base-Base interactions energy: -555.204 where: short stacking energy: -252.867 Base-Backbone interact. energy: -0.539 local terms energy: -255.450618 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -66.619 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -928.532140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.532140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.132140 (E_RNA) where: Base-Base interactions energy: -560.790 where: short stacking energy: -242.054 Base-Backbone interact. energy: -0.614 local terms energy: -244.728643 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -816.424564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.424564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.024564 (E_RNA) where: Base-Base interactions energy: -465.268 where: short stacking energy: -208.535 Base-Backbone interact. energy: 7.535 local terms energy: -236.291481 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -800.950780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.950780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.350780 (E_RNA) where: Base-Base interactions energy: -461.356 where: short stacking energy: -220.597 Base-Backbone interact. energy: 0.089 local terms energy: -219.083586 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -752.331478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.331478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.731478 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -195.250 Base-Backbone interact. energy: 0.473 local terms energy: -210.762773 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -709.969540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.969540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.369540 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -189.012 Base-Backbone interact. energy: -0.972 local terms energy: -203.323208 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -724.799097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.799097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199097 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -189.329 Base-Backbone interact. energy: -1.998 local terms energy: -195.283988 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -680.909869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.909869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.309869 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -165.839 Base-Backbone interact. energy: -1.847 local terms energy: -190.066254 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1003.972894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.972894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.972894 (E_RNA) where: Base-Base interactions energy: -631.104 where: short stacking energy: -254.795 Base-Backbone interact. energy: -1.841 local terms energy: -254.027275 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -979.366511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.366511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.566511 (E_RNA) where: Base-Base interactions energy: -608.283 where: short stacking energy: -266.023 Base-Backbone interact. energy: -2.927 local terms energy: -249.356327 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -70.803 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -939.965280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.965280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.565280 (E_RNA) where: Base-Base interactions energy: -547.271 where: short stacking energy: -270.504 Base-Backbone interact. energy: -0.074 local terms energy: -270.219965 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -71.593 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -930.519131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.519131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.719131 (E_RNA) where: Base-Base interactions energy: -552.669 where: short stacking energy: -243.402 Base-Backbone interact. energy: -0.283 local terms energy: -258.767320 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -68.158 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -839.614386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.614386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.614386 (E_RNA) where: Base-Base interactions energy: -476.379 where: short stacking energy: -230.380 Base-Backbone interact. energy: -0.434 local terms energy: -245.801980 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -780.513574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.513574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.913574 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -197.093 Base-Backbone interact. energy: 3.343 local terms energy: -224.796394 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -754.093028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.093028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.493028 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -209.555 Base-Backbone interact. energy: -0.273 local terms energy: -208.246309 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -720.964715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.964715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.364715 (E_RNA) where: Base-Base interactions energy: -391.067 where: short stacking energy: -187.720 Base-Backbone interact. energy: -0.595 local terms energy: -208.703349 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -710.353703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.353703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.353703 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -194.239 Base-Backbone interact. energy: -1.518 local terms energy: -172.931186 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -691.499275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.499275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099275 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -166.385 Base-Backbone interact. energy: 1.277 local terms energy: -198.667467 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -981.222839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.222839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.822839 (E_RNA) where: Base-Base interactions energy: -607.814 where: short stacking energy: -240.909 Base-Backbone interact. energy: -2.552 local terms energy: -257.455996 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -978.877909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.877909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.477909 (E_RNA) where: Base-Base interactions energy: -592.138 where: short stacking energy: -247.979 Base-Backbone interact. energy: -3.118 local terms energy: -261.222318 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -911.691784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.691784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.691784 (E_RNA) where: Base-Base interactions energy: -538.547 where: short stacking energy: -247.560 Base-Backbone interact. energy: 4.631 local terms energy: -260.775709 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -937.786394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.786394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.986394 (E_RNA) where: Base-Base interactions energy: -564.570 where: short stacking energy: -232.957 Base-Backbone interact. energy: -0.827 local terms energy: -253.590114 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -842.054918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.054918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.654918 (E_RNA) where: Base-Base interactions energy: -481.753 where: short stacking energy: -225.848 Base-Backbone interact. energy: 0.567 local terms energy: -238.468611 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -796.868406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.868406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.068406 (E_RNA) where: Base-Base interactions energy: -452.779 where: short stacking energy: -203.145 Base-Backbone interact. energy: -0.751 local terms energy: -224.538348 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -753.911031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.911031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.511031 (E_RNA) where: Base-Base interactions energy: -389.651 where: short stacking energy: -183.307 Base-Backbone interact. energy: -0.161 local terms energy: -241.698991 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -719.279470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.279470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079470 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -187.979 Base-Backbone interact. energy: -0.543 local terms energy: -200.642768 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -711.013583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.013583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413583 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -175.686 Base-Backbone interact. energy: -1.994 local terms energy: -192.062498 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -688.353216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.353216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353216 (E_RNA) where: Base-Base interactions energy: -369.704 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.822 local terms energy: -200.827290 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -995.858424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.858424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.458424 (E_RNA) where: Base-Base interactions energy: -628.753 where: short stacking energy: -253.746 Base-Backbone interact. energy: -2.413 local terms energy: -251.291979 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -974.474121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.474121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.074121 (E_RNA) where: Base-Base interactions energy: -584.938 where: short stacking energy: -255.106 Base-Backbone interact. energy: -1.837 local terms energy: -265.298536 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -66.347 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -914.728420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.728420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.128420 (E_RNA) where: Base-Base interactions energy: -540.832 where: short stacking energy: -237.852 Base-Backbone interact. energy: -0.382 local terms energy: -252.914065 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -931.984316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.984316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.384316 (E_RNA) where: Base-Base interactions energy: -580.257 where: short stacking energy: -233.936 Base-Backbone interact. energy: -0.666 local terms energy: -230.461658 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -784.503022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.503022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.103022 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -199.047 Base-Backbone interact. energy: -0.210 local terms energy: -232.608175 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -786.631950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.631950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.231950 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -212.486 Base-Backbone interact. energy: -0.722 local terms energy: -233.933176 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -749.861047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.861047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.261047 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -193.194 Base-Backbone interact. energy: 0.070 local terms energy: -216.950511 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -728.673585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.673585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.273585 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -170.224 Base-Backbone interact. energy: -1.394 local terms energy: -197.189598 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -705.095963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.095963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495963 (E_RNA) where: Base-Base interactions energy: -385.464 where: short stacking energy: -174.641 Base-Backbone interact. energy: 2.368 local terms energy: -201.400721 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -680.198600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.198600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.998600 (E_RNA) where: Base-Base interactions energy: -372.843 where: short stacking energy: -171.378 Base-Backbone interact. energy: -1.123 local terms energy: -191.032287 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -994.779188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.779188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.579188 (E_RNA) where: Base-Base interactions energy: -620.675 where: short stacking energy: -256.150 Base-Backbone interact. energy: -3.172 local terms energy: -255.731603 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -964.705949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.705949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.505949 (E_RNA) where: Base-Base interactions energy: -590.277 where: short stacking energy: -250.934 Base-Backbone interact. energy: -2.336 local terms energy: -256.893401 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -912.305299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.305299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.705299 (E_RNA) where: Base-Base interactions energy: -555.319 where: short stacking energy: -258.500 Base-Backbone interact. energy: -1.147 local terms energy: -235.239897 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -947.947699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.947699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.347699 (E_RNA) where: Base-Base interactions energy: -583.232 where: short stacking energy: -234.167 Base-Backbone interact. energy: -1.087 local terms energy: -243.028928 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -821.393128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.393128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.793128 (E_RNA) where: Base-Base interactions energy: -460.739 where: short stacking energy: -216.000 Base-Backbone interact. energy: -0.389 local terms energy: -239.665211 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -772.500256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.500256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.300256 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -199.914 Base-Backbone interact. energy: -0.318 local terms energy: -232.229461 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -731.526033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.526033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.726033 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -187.088 Base-Backbone interact. energy: 0.448 local terms energy: -205.909786 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -703.580848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.580848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780848 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -175.994 Base-Backbone interact. energy: 3.340 local terms energy: -189.257771 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -698.634149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.634149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034149 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.821 local terms energy: -185.566800 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -665.306124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.306124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.506124 (E_RNA) where: Base-Base interactions energy: -353.522 where: short stacking energy: -146.737 Base-Backbone interact. energy: -2.484 local terms energy: -190.500655 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1004.468581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.468581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.268581 (E_RNA) where: Base-Base interactions energy: -627.229 where: short stacking energy: -252.399 Base-Backbone interact. energy: -2.471 local terms energy: -259.568880 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -947.032259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.032259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.632259 (E_RNA) where: Base-Base interactions energy: -567.659 where: short stacking energy: -243.445 Base-Backbone interact. energy: -0.844 local terms energy: -256.129391 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -979.555256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.555256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.155256 (E_RNA) where: Base-Base interactions energy: -589.527 where: short stacking energy: -247.355 Base-Backbone interact. energy: 0.555 local terms energy: -268.182743 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -905.381338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.381338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.781338 (E_RNA) where: Base-Base interactions energy: -540.806 where: short stacking energy: -245.279 Base-Backbone interact. energy: 1.265 local terms energy: -245.239907 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -63.031 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -824.761593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.761593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.161593 (E_RNA) where: Base-Base interactions energy: -477.435 where: short stacking energy: -241.206 Base-Backbone interact. energy: -0.362 local terms energy: -226.364382 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -64.944 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -762.091909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.091909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.291909 (E_RNA) where: Base-Base interactions energy: -413.763 where: short stacking energy: -191.382 Base-Backbone interact. energy: -2.082 local terms energy: -227.446847 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -749.713698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.713698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.313698 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -184.990 Base-Backbone interact. energy: -1.127 local terms energy: -217.906627 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -730.313926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.313926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.713926 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -188.904 Base-Backbone interact. energy: -0.609 local terms energy: -210.558465 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -675.649268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.649268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.049268 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -161.992 Base-Backbone interact. energy: 1.760 local terms energy: -168.249297 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -680.364445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.364445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564445 (E_RNA) where: Base-Base interactions energy: -360.338 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.831 local terms energy: -200.395450 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1004.026879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.026879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.026879 (E_RNA) where: Base-Base interactions energy: -626.698 where: short stacking energy: -254.206 Base-Backbone interact. energy: -2.157 local terms energy: -258.172478 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -62.260 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -956.993248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.993248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.593248 (E_RNA) where: Base-Base interactions energy: -574.205 where: short stacking energy: -249.100 Base-Backbone interact. energy: -0.036 local terms energy: -260.352080 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -950.961712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.961712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.561712 (E_RNA) where: Base-Base interactions energy: -570.965 where: short stacking energy: -234.279 Base-Backbone interact. energy: -1.607 local terms energy: -255.989493 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -59.004 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -904.840327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.840327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.440327 (E_RNA) where: Base-Base interactions energy: -525.873 where: short stacking energy: -239.420 Base-Backbone interact. energy: -0.816 local terms energy: -255.751117 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -776.093536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.093536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.493536 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -197.898 Base-Backbone interact. energy: -0.947 local terms energy: -226.209682 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -777.647499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.647499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.647499 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -205.491 Base-Backbone interact. energy: -0.635 local terms energy: -224.054335 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -735.883223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.883223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.883223 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -190.403 Base-Backbone interact. energy: 0.606 local terms energy: -210.463866 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -725.609536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.609536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209536 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -180.519 Base-Backbone interact. energy: 0.914 local terms energy: -204.655775 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -723.998357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.998357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998357 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -201.764 Base-Backbone interact. energy: -0.440 local terms energy: -194.806352 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -712.125271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.125271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725271 (E_RNA) where: Base-Base interactions energy: -385.270 where: short stacking energy: -168.799 Base-Backbone interact. energy: -2.265 local terms energy: -202.190178 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1011.562405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.562405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.562405 (E_RNA) where: Base-Base interactions energy: -633.290 where: short stacking energy: -257.895 Base-Backbone interact. energy: -3.292 local terms energy: -257.980201 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -967.192491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.192491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.792491 (E_RNA) where: Base-Base interactions energy: -572.878 where: short stacking energy: -241.113 Base-Backbone interact. energy: -2.209 local terms energy: -269.705959 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -68.593 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -959.374624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.374624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.774624 (E_RNA) where: Base-Base interactions energy: -582.585 where: short stacking energy: -253.204 Base-Backbone interact. energy: -0.700 local terms energy: -255.489798 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -889.045622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.045622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.645622 (E_RNA) where: Base-Base interactions energy: -523.274 where: short stacking energy: -232.259 Base-Backbone interact. energy: -0.364 local terms energy: -243.007392 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -65.836 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -800.042927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.042927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.642927 (E_RNA) where: Base-Base interactions energy: -446.692 where: short stacking energy: -229.669 Base-Backbone interact. energy: -0.827 local terms energy: -230.123695 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -792.374432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.374432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.774432 (E_RNA) where: Base-Base interactions energy: -449.188 where: short stacking energy: -217.900 Base-Backbone interact. energy: -0.853 local terms energy: -221.734113 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -751.219529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.219529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.619529 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -208.961 Base-Backbone interact. energy: 0.827 local terms energy: -204.680325 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -715.385397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.385397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585397 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -179.588 Base-Backbone interact. energy: -0.935 local terms energy: -196.273989 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -725.895823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.895823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.095823 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -201.434 Base-Backbone interact. energy: -0.863 local terms energy: -203.309707 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -714.442012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.442012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.842012 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -187.893 Base-Backbone interact. energy: 4.874 local terms energy: -195.087617 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1016.952751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.952751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.752751 (E_RNA) where: Base-Base interactions energy: -641.632 where: short stacking energy: -265.288 Base-Backbone interact. energy: 1.525 local terms energy: -261.645742 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -959.153499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.153499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.753499 (E_RNA) where: Base-Base interactions energy: -572.037 where: short stacking energy: -260.768 Base-Backbone interact. energy: -1.414 local terms energy: -263.303086 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -72.710 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -961.140375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.140375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.740375 (E_RNA) where: Base-Base interactions energy: -589.534 where: short stacking energy: -249.587 Base-Backbone interact. energy: -1.377 local terms energy: -247.829821 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -847.471599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.471599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.071599 (E_RNA) where: Base-Base interactions energy: -477.448 where: short stacking energy: -217.691 Base-Backbone interact. energy: -0.980 local terms energy: -246.644182 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -824.547302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.547302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.147302 (E_RNA) where: Base-Base interactions energy: -458.826 where: short stacking energy: -226.951 Base-Backbone interact. energy: 0.501 local terms energy: -243.822577 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -62.626 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -806.522053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.522053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.722053 (E_RNA) where: Base-Base interactions energy: -450.425 where: short stacking energy: -219.859 Base-Backbone interact. energy: -0.272 local terms energy: -237.024993 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -741.190991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.190991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.590991 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -197.207 Base-Backbone interact. energy: -0.448 local terms energy: -204.923004 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -704.160678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.160678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760678 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.221 local terms energy: -190.423826 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -712.172617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.172617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772617 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.606 local terms energy: -210.920433 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -714.397228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.397228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597228 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -184.390 Base-Backbone interact. energy: -0.565 local terms energy: -206.432831 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1005.864299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.864299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.664299 (E_RNA) where: Base-Base interactions energy: -634.076 where: short stacking energy: -242.467 Base-Backbone interact. energy: -1.290 local terms energy: -255.298395 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -959.018136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.018136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.618136 (E_RNA) where: Base-Base interactions energy: -585.597 where: short stacking energy: -250.401 Base-Backbone interact. energy: -1.550 local terms energy: -249.470409 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -942.366581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.366581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.966581 (E_RNA) where: Base-Base interactions energy: -578.643 where: short stacking energy: -243.591 Base-Backbone interact. energy: -1.467 local terms energy: -239.856746 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -879.037977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.037977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.637977 (E_RNA) where: Base-Base interactions energy: -501.591 where: short stacking energy: -231.671 Base-Backbone interact. energy: -0.465 local terms energy: -254.581139 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -803.529933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.529933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.129933 (E_RNA) where: Base-Base interactions energy: -442.751 where: short stacking energy: -219.922 Base-Backbone interact. energy: -0.353 local terms energy: -238.025984 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -799.297127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.297127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.297127 (E_RNA) where: Base-Base interactions energy: -467.329 where: short stacking energy: -216.089 Base-Backbone interact. energy: -1.580 local terms energy: -213.388230 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -59.104 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -743.881181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.881181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.281181 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -181.246 Base-Backbone interact. energy: -0.210 local terms energy: -208.119149 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -744.588125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.588125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.188125 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -202.864 Base-Backbone interact. energy: -0.481 local terms energy: -199.258476 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -730.950668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.950668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.350668 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -187.881 Base-Backbone interact. energy: -1.068 local terms energy: -192.270928 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -714.968755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.968755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168755 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -179.830 Base-Backbone interact. energy: 1.017 local terms energy: -205.645143 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1000.303905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.303905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.103905 (E_RNA) where: Base-Base interactions energy: -630.624 where: short stacking energy: -257.109 Base-Backbone interact. energy: 0.037 local terms energy: -254.516927 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -989.034850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.034850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.434850 (E_RNA) where: Base-Base interactions energy: -610.200 where: short stacking energy: -266.635 Base-Backbone interact. energy: -1.019 local terms energy: -257.215913 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -951.586710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.586710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.786710 (E_RNA) where: Base-Base interactions energy: -577.531 where: short stacking energy: -256.318 Base-Backbone interact. energy: 0.141 local terms energy: -255.396711 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -819.551692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.551692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.951692 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -227.462 Base-Backbone interact. energy: -0.814 local terms energy: -252.372422 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -836.959093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.959093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.559093 (E_RNA) where: Base-Base interactions energy: -453.533 where: short stacking energy: -213.335 Base-Backbone interact. energy: -1.212 local terms energy: -259.814077 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -63.248 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -779.034253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.034253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.634253 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -194.231 Base-Backbone interact. energy: -0.640 local terms energy: -223.348162 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -776.888991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.888991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.088991 (E_RNA) where: Base-Base interactions energy: -448.477 where: short stacking energy: -213.456 Base-Backbone interact. energy: -1.388 local terms energy: -208.224805 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -747.579647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.579647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.179647 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -198.729 Base-Backbone interact. energy: 2.929 local terms energy: -212.220290 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -707.223191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.223191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.023191 (E_RNA) where: Base-Base interactions energy: -380.373 where: short stacking energy: -186.170 Base-Backbone interact. energy: -1.137 local terms energy: -210.513410 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -680.413482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.413482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413482 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -181.767 Base-Backbone interact. energy: 1.247 local terms energy: -179.936889 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -995.983230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.983230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.583230 (E_RNA) where: Base-Base interactions energy: -619.580 where: short stacking energy: -248.901 Base-Backbone interact. energy: 0.405 local terms energy: -263.408147 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -985.130454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.130454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.330454 (E_RNA) where: Base-Base interactions energy: -613.666 where: short stacking energy: -253.585 Base-Backbone interact. energy: -1.503 local terms energy: -251.161795 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -950.322137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.322137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.922137 (E_RNA) where: Base-Base interactions energy: -577.897 where: short stacking energy: -243.835 Base-Backbone interact. energy: -1.313 local terms energy: -248.712054 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -820.644656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.644656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.044656 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -212.391 Base-Backbone interact. energy: -0.302 local terms energy: -248.146602 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -858.564489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.564489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.964489 (E_RNA) where: Base-Base interactions energy: -494.737 where: short stacking energy: -227.857 Base-Backbone interact. energy: -0.270 local terms energy: -242.957471 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -796.901919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.901919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.901919 (E_RNA) where: Base-Base interactions energy: -456.367 where: short stacking energy: -211.918 Base-Backbone interact. energy: -0.290 local terms energy: -223.245115 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -747.343134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.343134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.943134 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -190.043 Base-Backbone interact. energy: -1.043 local terms energy: -213.152227 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -725.853555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.853555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.053555 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -185.845 Base-Backbone interact. energy: -1.412 local terms energy: -201.253765 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -701.018441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.018441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818441 (E_RNA) where: Base-Base interactions energy: -388.995 where: short stacking energy: -179.809 Base-Backbone interact. energy: -2.040 local terms energy: -194.783274 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -700.785910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.785910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985910 (E_RNA) where: Base-Base interactions energy: -392.071 where: short stacking energy: -164.186 Base-Backbone interact. energy: -2.397 local terms energy: -187.517187 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1004.880642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.880642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.480642 (E_RNA) where: Base-Base interactions energy: -627.413 where: short stacking energy: -249.514 Base-Backbone interact. energy: -1.473 local terms energy: -262.594104 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -965.270875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.270875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.670875 (E_RNA) where: Base-Base interactions energy: -592.843 where: short stacking energy: -260.733 Base-Backbone interact. energy: -1.000 local terms energy: -250.826950 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -970.009707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.009707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.209707 (E_RNA) where: Base-Base interactions energy: -598.869 where: short stacking energy: -250.441 Base-Backbone interact. energy: 0.513 local terms energy: -252.853009 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -865.666745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.666745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.066745 (E_RNA) where: Base-Base interactions energy: -506.865 where: short stacking energy: -229.890 Base-Backbone interact. energy: 1.504 local terms energy: -239.705770 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -852.064305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.064305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.464305 (E_RNA) where: Base-Base interactions energy: -488.576 where: short stacking energy: -232.050 Base-Backbone interact. energy: -0.433 local terms energy: -242.455204 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -784.258989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.258989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.658989 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -189.655 Base-Backbone interact. energy: -0.664 local terms energy: -239.750122 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -759.246035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.246035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.846035 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -202.699 Base-Backbone interact. energy: -0.463 local terms energy: -209.578323 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -739.245154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.245154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.845154 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -193.395 Base-Backbone interact. energy: 0.910 local terms energy: -202.726132 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -689.618067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.618067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.218067 (E_RNA) where: Base-Base interactions energy: -375.977 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.209 local terms energy: -191.031994 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -671.367070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.367070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.967070 (E_RNA) where: Base-Base interactions energy: -365.556 where: short stacking energy: -154.521 Base-Backbone interact. energy: 2.047 local terms energy: -185.458298 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1000.121335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.121335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.921335 (E_RNA) where: Base-Base interactions energy: -627.357 where: short stacking energy: -257.721 Base-Backbone interact. energy: -0.038 local terms energy: -257.526228 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -63.601 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -961.406167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.406167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.806167 (E_RNA) where: Base-Base interactions energy: -590.456 where: short stacking energy: -263.067 Base-Backbone interact. energy: -1.182 local terms energy: -249.168860 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -66.869 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -963.433691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.433691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.633691 (E_RNA) where: Base-Base interactions energy: -587.114 where: short stacking energy: -259.361 Base-Backbone interact. energy: 0.782 local terms energy: -258.301916 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -69.926 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -896.605708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.605708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.805708 (E_RNA) where: Base-Base interactions energy: -503.315 where: short stacking energy: -241.553 Base-Backbone interact. energy: -1.312 local terms energy: -273.178607 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -69.724 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -858.748561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.748561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.148561 (E_RNA) where: Base-Base interactions energy: -501.594 where: short stacking energy: -230.100 Base-Backbone interact. energy: -0.572 local terms energy: -235.982635 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -800.510977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.510977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.910977 (E_RNA) where: Base-Base interactions energy: -453.056 where: short stacking energy: -202.291 Base-Backbone interact. energy: -0.251 local terms energy: -226.603683 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -741.799659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.799659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.999659 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -188.133 Base-Backbone interact. energy: -1.093 local terms energy: -209.342756 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -708.645642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.645642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.045642 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -171.369 Base-Backbone interact. energy: 0.591 local terms energy: -196.405460 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -720.977998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.977998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377998 (E_RNA) where: Base-Base interactions energy: -398.961 where: short stacking energy: -169.358 Base-Backbone interact. energy: 1.055 local terms energy: -202.472240 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -673.790112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.790112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190112 (E_RNA) where: Base-Base interactions energy: -373.293 where: short stacking energy: -155.863 Base-Backbone interact. energy: 1.803 local terms energy: -181.700047 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -995.586607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.586607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.186607 (E_RNA) where: Base-Base interactions energy: -641.241 where: short stacking energy: -255.124 Base-Backbone interact. energy: -0.285 local terms energy: -240.659873 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -977.970772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.970772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.570772 (E_RNA) where: Base-Base interactions energy: -602.213 where: short stacking energy: -260.161 Base-Backbone interact. energy: 3.892 local terms energy: -257.249768 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -72.044 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -945.766839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.766839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.166839 (E_RNA) where: Base-Base interactions energy: -583.126 where: short stacking energy: -259.265 Base-Backbone interact. energy: -0.722 local terms energy: -241.318335 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -69.325 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -878.236960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.236960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.836960 (E_RNA) where: Base-Base interactions energy: -492.127 where: short stacking energy: -222.148 Base-Backbone interact. energy: -0.409 local terms energy: -263.301306 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -870.331166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.331166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.931166 (E_RNA) where: Base-Base interactions energy: -495.558 where: short stacking energy: -233.109 Base-Backbone interact. energy: -0.842 local terms energy: -251.531490 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -804.651768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.651768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.051768 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -221.071 Base-Backbone interact. energy: -1.471 local terms energy: -238.072669 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -745.756391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.756391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.356391 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -187.521 Base-Backbone interact. energy: 2.042 local terms energy: -222.808192 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -714.109763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.109763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309763 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -180.701 Base-Backbone interact. energy: 1.037 local terms energy: -193.806989 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -688.557747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.557747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157747 (E_RNA) where: Base-Base interactions energy: -380.644 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.073 local terms energy: -185.441182 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -687.695571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.695571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095571 (E_RNA) where: Base-Base interactions energy: -376.497 where: short stacking energy: -172.630 Base-Backbone interact. energy: 1.569 local terms energy: -192.168368 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -981.654920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.654920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.454920 (E_RNA) where: Base-Base interactions energy: -618.521 where: short stacking energy: -246.163 Base-Backbone interact. energy: -0.320 local terms energy: -247.613739 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -973.937365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.937365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.537365 (E_RNA) where: Base-Base interactions energy: -597.978 where: short stacking energy: -245.027 Base-Backbone interact. energy: 1.461 local terms energy: -255.020331 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -939.273738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.273738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.673738 (E_RNA) where: Base-Base interactions energy: -552.196 where: short stacking energy: -242.062 Base-Backbone interact. energy: -0.330 local terms energy: -266.147579 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -870.567033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.567033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.967033 (E_RNA) where: Base-Base interactions energy: -498.766 where: short stacking energy: -238.920 Base-Backbone interact. energy: -1.791 local terms energy: -249.409326 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -66.456 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -865.373855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.373855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.773855 (E_RNA) where: Base-Base interactions energy: -504.166 where: short stacking energy: -238.977 Base-Backbone interact. energy: -0.325 local terms energy: -240.282090 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -66.853 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -788.397559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.397559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.397559 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -203.196 Base-Backbone interact. energy: 2.249 local terms energy: -227.674171 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -760.127120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.127120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.727120 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -197.992 Base-Backbone interact. energy: 2.087 local terms energy: -213.232197 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -742.365524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.365524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.965524 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -191.604 Base-Backbone interact. energy: 1.488 local terms energy: -219.904123 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -709.781768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.781768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181768 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -171.896 Base-Backbone interact. energy: 1.998 local terms energy: -194.641658 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -675.326483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.326483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926483 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.198 local terms energy: -192.662634 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -974.697508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.697508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.497508 (E_RNA) where: Base-Base interactions energy: -610.904 where: short stacking energy: -244.085 Base-Backbone interact. energy: 0.037 local terms energy: -248.630361 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -973.752614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.752614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.352614 (E_RNA) where: Base-Base interactions energy: -588.610 where: short stacking energy: -261.500 Base-Backbone interact. energy: -1.133 local terms energy: -261.609532 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -958.642276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.642276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.842276 (E_RNA) where: Base-Base interactions energy: -576.976 where: short stacking energy: -260.921 Base-Backbone interact. energy: -1.823 local terms energy: -261.043501 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -67.910 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -871.018797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.018797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.218797 (E_RNA) where: Base-Base interactions energy: -504.890 where: short stacking energy: -242.744 Base-Backbone interact. energy: 1.228 local terms energy: -248.556799 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -850.112864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.112864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.712864 (E_RNA) where: Base-Base interactions energy: -476.772 where: short stacking energy: -217.845 Base-Backbone interact. energy: -0.381 local terms energy: -250.559466 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -772.204560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.204560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.604560 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -201.101 Base-Backbone interact. energy: -1.864 local terms energy: -219.268199 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -732.274652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.274652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.674652 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -183.104 Base-Backbone interact. energy: 0.123 local terms energy: -194.578168 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -746.866072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.866072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.466072 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -186.899 Base-Backbone interact. energy: -1.749 local terms energy: -213.518006 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -700.559853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.559853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.959853 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -167.949 Base-Backbone interact. energy: 0.619 local terms energy: -191.337914 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -686.677925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.677925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.277925 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.275 local terms energy: -177.726778 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -990.087341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.087341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.887341 (E_RNA) where: Base-Base interactions energy: -630.493 where: short stacking energy: -247.066 Base-Backbone interact. energy: -0.832 local terms energy: -243.562533 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -61.931 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -960.249331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.249331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.449331 (E_RNA) where: Base-Base interactions energy: -578.907 where: short stacking energy: -262.035 Base-Backbone interact. energy: 0.113 local terms energy: -262.655277 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -66.852 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -968.826984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.826984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.426984 (E_RNA) where: Base-Base interactions energy: -580.495 where: short stacking energy: -253.090 Base-Backbone interact. energy: -2.994 local terms energy: -262.937596 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -69.675 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -848.335960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.335960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.535960 (E_RNA) where: Base-Base interactions energy: -499.603 where: short stacking energy: -231.355 Base-Backbone interact. energy: -0.406 local terms energy: -229.526491 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -830.763020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.763020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.963020 (E_RNA) where: Base-Base interactions energy: -482.769 where: short stacking energy: -223.327 Base-Backbone interact. energy: -0.330 local terms energy: -228.863562 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -779.424190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.424190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.024190 (E_RNA) where: Base-Base interactions energy: -445.748 where: short stacking energy: -220.442 Base-Backbone interact. energy: -0.629 local terms energy: -210.647335 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -767.175969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.175969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.775969 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -201.132 Base-Backbone interact. energy: 1.154 local terms energy: -224.070747 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -55.939 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -734.515293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.515293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.515293 (E_RNA) where: Base-Base interactions energy: -403.149 where: short stacking energy: -177.371 Base-Backbone interact. energy: -0.438 local terms energy: -213.928509 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -696.824011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.824011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.024011 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -181.774 Base-Backbone interact. energy: -2.231 local terms energy: -188.100156 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -665.629021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.629021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.429021 (E_RNA) where: Base-Base interactions energy: -359.452 where: short stacking energy: -160.063 Base-Backbone interact. energy: 0.214 local terms energy: -191.191046 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -992.723927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.723927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.523927 (E_RNA) where: Base-Base interactions energy: -625.156 where: short stacking energy: -242.083 Base-Backbone interact. energy: -0.332 local terms energy: -252.036419 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -983.049085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.049085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.249085 (E_RNA) where: Base-Base interactions energy: -592.584 where: short stacking energy: -267.945 Base-Backbone interact. energy: -1.287 local terms energy: -270.378312 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -76.903 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -924.536828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.536828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.136828 (E_RNA) where: Base-Base interactions energy: -562.534 where: short stacking energy: -238.066 Base-Backbone interact. energy: 6.350 local terms energy: -245.953247 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -864.741328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.741328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.341328 (E_RNA) where: Base-Base interactions energy: -491.020 where: short stacking energy: -227.766 Base-Backbone interact. energy: 0.342 local terms energy: -251.663336 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -850.609713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.609713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.209713 (E_RNA) where: Base-Base interactions energy: -499.999 where: short stacking energy: -246.663 Base-Backbone interact. energy: -0.347 local terms energy: -227.863204 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -67.927 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -787.952254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.952254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.152254 (E_RNA) where: Base-Base interactions energy: -448.882 where: short stacking energy: -230.718 Base-Backbone interact. energy: -1.825 local terms energy: -218.445228 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -748.954048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.954048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.354048 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -189.248 Base-Backbone interact. energy: -0.782 local terms energy: -202.594769 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -718.477750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.477750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477750 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -193.919 Base-Backbone interact. energy: 0.699 local terms energy: -192.109670 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -728.560825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.560825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960825 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -181.876 Base-Backbone interact. energy: -1.645 local terms energy: -187.732724 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -699.916797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.916797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516797 (E_RNA) where: Base-Base interactions energy: -378.245 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.550 local terms energy: -198.722161 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1010.351300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.351300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.151300 (E_RNA) where: Base-Base interactions energy: -641.378 where: short stacking energy: -254.191 Base-Backbone interact. energy: 1.737 local terms energy: -255.510436 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -976.902406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.902406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.902406 (E_RNA) where: Base-Base interactions energy: -597.847 where: short stacking energy: -262.592 Base-Backbone interact. energy: 1.087 local terms energy: -263.142337 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -925.267047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.267047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.667047 (E_RNA) where: Base-Base interactions energy: -564.176 where: short stacking energy: -254.675 Base-Backbone interact. energy: -0.937 local terms energy: -239.554633 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -60.690 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -920.138063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.138063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.338063 (E_RNA) where: Base-Base interactions energy: -557.378 where: short stacking energy: -255.170 Base-Backbone interact. energy: -0.218 local terms energy: -243.742246 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -67.383 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -800.343289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.343289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.543289 (E_RNA) where: Base-Base interactions energy: -454.482 where: short stacking energy: -220.238 Base-Backbone interact. energy: 0.405 local terms energy: -227.466466 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -830.087396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.087396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.687396 (E_RNA) where: Base-Base interactions energy: -482.159 where: short stacking energy: -221.068 Base-Backbone interact. energy: -1.553 local terms energy: -223.976213 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -761.251056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.251056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.451056 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -185.226 Base-Backbone interact. energy: -1.012 local terms energy: -237.778871 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -740.402019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.402019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.402019 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -180.741 Base-Backbone interact. energy: -1.430 local terms energy: -206.058258 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -701.337454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.337454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337454 (E_RNA) where: Base-Base interactions energy: -392.191 where: short stacking energy: -181.949 Base-Backbone interact. energy: 1.503 local terms energy: -193.649490 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -714.118527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.118527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.518527 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -180.826 Base-Backbone interact. energy: -0.349 local terms energy: -185.123790 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1015.377963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.377963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.177963 (E_RNA) where: Base-Base interactions energy: -647.691 where: short stacking energy: -258.967 Base-Backbone interact. energy: -3.151 local terms energy: -249.335679 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -984.893937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.893937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.493937 (E_RNA) where: Base-Base interactions energy: -592.172 where: short stacking energy: -259.543 Base-Backbone interact. energy: -1.648 local terms energy: -268.674378 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -934.959217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.959217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.559217 (E_RNA) where: Base-Base interactions energy: -561.766 where: short stacking energy: -240.519 Base-Backbone interact. energy: -0.142 local terms energy: -250.651335 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -913.092763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.092763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.492763 (E_RNA) where: Base-Base interactions energy: -540.887 where: short stacking energy: -258.602 Base-Backbone interact. energy: -0.120 local terms energy: -251.486414 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -72.156 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -789.313994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.313994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.513994 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -206.984 Base-Backbone interact. energy: -0.576 local terms energy: -232.146723 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -781.928275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.928275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.728275 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -209.488 Base-Backbone interact. energy: -0.308 local terms energy: -227.675521 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -777.690212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.690212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.290212 (E_RNA) where: Base-Base interactions energy: -436.483 where: short stacking energy: -199.194 Base-Backbone interact. energy: -2.240 local terms energy: -216.566585 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -729.386396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.386396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586396 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -192.660 Base-Backbone interact. energy: -0.734 local terms energy: -201.669406 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -703.765552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.765552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.365552 (E_RNA) where: Base-Base interactions energy: -383.758 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.181 local terms energy: -197.426422 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -685.526828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.526828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.926828 (E_RNA) where: Base-Base interactions energy: -385.849 where: short stacking energy: -162.792 Base-Backbone interact. energy: -1.626 local terms energy: -177.452354 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1005.401216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.401216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.401216 (E_RNA) where: Base-Base interactions energy: -643.685 where: short stacking energy: -256.000 Base-Backbone interact. energy: 0.742 local terms energy: -245.458387 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -971.019358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.019358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.419358 (E_RNA) where: Base-Base interactions energy: -583.368 where: short stacking energy: -257.778 Base-Backbone interact. energy: -0.517 local terms energy: -266.534214 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -950.905941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.905941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.505941 (E_RNA) where: Base-Base interactions energy: -560.447 where: short stacking energy: -273.732 Base-Backbone interact. energy: -1.311 local terms energy: -266.747814 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -898.448367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.448367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.048367 (E_RNA) where: Base-Base interactions energy: -536.021 where: short stacking energy: -225.480 Base-Backbone interact. energy: -0.485 local terms energy: -239.542966 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -776.394570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.394570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.594570 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -184.033 Base-Backbone interact. energy: -0.051 local terms energy: -230.085840 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -788.573456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.573456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.573456 (E_RNA) where: Base-Base interactions energy: -450.141 where: short stacking energy: -205.391 Base-Backbone interact. energy: -0.239 local terms energy: -221.193544 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -739.849992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.849992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.649992 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -184.745 Base-Backbone interact. energy: -1.477 local terms energy: -224.389852 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -758.954442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.954442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.554442 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -203.976 Base-Backbone interact. energy: -0.515 local terms energy: -215.288052 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -719.162464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.162464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.762464 (E_RNA) where: Base-Base interactions energy: -408.897 where: short stacking energy: -173.366 Base-Backbone interact. energy: 0.253 local terms energy: -188.118021 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -671.116341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.116341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716341 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -149.390 Base-Backbone interact. energy: 3.379 local terms energy: -184.318726 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1001.119011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.119011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.719011 (E_RNA) where: Base-Base interactions energy: -631.961 where: short stacking energy: -256.252 Base-Backbone interact. energy: -1.711 local terms energy: -254.047083 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -60.050 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -977.730804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.730804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.330804 (E_RNA) where: Base-Base interactions energy: -584.618 where: short stacking energy: -262.430 Base-Backbone interact. energy: -1.482 local terms energy: -269.231690 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -949.195272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.195272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.595272 (E_RNA) where: Base-Base interactions energy: -575.391 where: short stacking energy: -261.562 Base-Backbone interact. energy: -0.442 local terms energy: -252.762055 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -73.356 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -921.248041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.248041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.848041 (E_RNA) where: Base-Base interactions energy: -567.371 where: short stacking energy: -245.565 Base-Backbone interact. energy: 2.180 local terms energy: -233.657296 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -70.124 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -781.844935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.844935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.044935 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -198.958 Base-Backbone interact. energy: 2.638 local terms energy: -235.200451 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -788.421618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.421618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.021618 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -200.482 Base-Backbone interact. energy: 1.251 local terms energy: -232.170374 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -765.144433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.144433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.744433 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -194.459 Base-Backbone interact. energy: -0.566 local terms energy: -221.382699 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -743.367736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.367736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.967736 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -194.508 Base-Backbone interact. energy: -0.848 local terms energy: -216.311655 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -710.948002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.948002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.548002 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -177.275 Base-Backbone interact. energy: -0.992 local terms energy: -216.451365 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -667.684509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.684509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484509 (E_RNA) where: Base-Base interactions energy: -351.102 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.839 local terms energy: -200.543025 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1003.315359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.315359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.915359 (E_RNA) where: Base-Base interactions energy: -629.094 where: short stacking energy: -256.048 Base-Backbone interact. energy: -1.301 local terms energy: -259.520202 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -60.848 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -990.384571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.384571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.584571 (E_RNA) where: Base-Base interactions energy: -604.668 where: short stacking energy: -273.358 Base-Backbone interact. energy: -1.312 local terms energy: -265.604598 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -960.607077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.607077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.007077 (E_RNA) where: Base-Base interactions energy: -559.714 where: short stacking energy: -262.434 Base-Backbone interact. energy: -0.212 local terms energy: -280.081322 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -74.520 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -886.643190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.643190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.043190 (E_RNA) where: Base-Base interactions energy: -521.724 where: short stacking energy: -234.515 Base-Backbone interact. energy: -1.334 local terms energy: -242.985382 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -808.001356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.001356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.201356 (E_RNA) where: Base-Base interactions energy: -444.835 where: short stacking energy: -216.323 Base-Backbone interact. energy: -0.909 local terms energy: -243.458009 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -795.114977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.114977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.514977 (E_RNA) where: Base-Base interactions energy: -448.755 where: short stacking energy: -221.989 Base-Backbone interact. energy: -1.108 local terms energy: -224.651845 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -740.589637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.589637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.189637 (E_RNA) where: Base-Base interactions energy: -408.842 where: short stacking energy: -182.023 Base-Backbone interact. energy: -0.412 local terms energy: -208.935021 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -732.577841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.577841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.977841 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -200.874 Base-Backbone interact. energy: 0.167 local terms energy: -211.439244 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -707.751082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.751082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151082 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.539 local terms energy: -187.252992 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -674.242782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.242782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.842782 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.262 local terms energy: -178.554748 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -999.439600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.439600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.039600 (E_RNA) where: Base-Base interactions energy: -628.331 where: short stacking energy: -254.641 Base-Backbone interact. energy: -1.878 local terms energy: -255.830433 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -62.767 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -968.945652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.945652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.545652 (E_RNA) where: Base-Base interactions energy: -594.439 where: short stacking energy: -250.970 Base-Backbone interact. energy: -0.992 local terms energy: -251.115042 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -64.612 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -944.830734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.830734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.430734 (E_RNA) where: Base-Base interactions energy: -563.028 where: short stacking energy: -258.632 Base-Backbone interact. energy: 1.338 local terms energy: -260.740363 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -899.252064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.252064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.852064 (E_RNA) where: Base-Base interactions energy: -528.445 where: short stacking energy: -235.980 Base-Backbone interact. energy: 1.205 local terms energy: -249.611581 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -871.479875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.479875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.879875 (E_RNA) where: Base-Base interactions energy: -518.476 where: short stacking energy: -251.672 Base-Backbone interact. energy: -0.217 local terms energy: -232.187355 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -781.720943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.720943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.320943 (E_RNA) where: Base-Base interactions energy: -443.501 where: short stacking energy: -204.204 Base-Backbone interact. energy: 1.930 local terms energy: -217.749922 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -765.025088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.025088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.425088 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -187.823 Base-Backbone interact. energy: -1.019 local terms energy: -235.357652 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -767.567618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.567618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.967618 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -194.085 Base-Backbone interact. energy: 2.328 local terms energy: -205.574753 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -720.801582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.801582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001582 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -192.222 Base-Backbone interact. energy: 1.153 local terms energy: -206.895393 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -682.366867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.366867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566867 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.518 local terms energy: -183.736298 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1000.850958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.850958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.250958 (E_RNA) where: Base-Base interactions energy: -606.262 where: short stacking energy: -277.583 Base-Backbone interact. energy: -2.155 local terms energy: -271.833763 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -65.504 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -70.319 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -986.326178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.326178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.126178 (E_RNA) where: Base-Base interactions energy: -615.726 where: short stacking energy: -248.920 Base-Backbone interact. energy: -1.951 local terms energy: -253.449093 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -962.289130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.289130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.489130 (E_RNA) where: Base-Base interactions energy: -577.934 where: short stacking energy: -261.932 Base-Backbone interact. energy: -1.159 local terms energy: -264.396197 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -915.818789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.818789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.018789 (E_RNA) where: Base-Base interactions energy: -546.419 where: short stacking energy: -235.745 Base-Backbone interact. energy: -0.917 local terms energy: -249.682776 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -851.979924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.979924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.579924 (E_RNA) where: Base-Base interactions energy: -503.671 where: short stacking energy: -232.884 Base-Backbone interact. energy: -0.898 local terms energy: -225.010218 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -780.060981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.060981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.660981 (E_RNA) where: Base-Base interactions energy: -450.327 where: short stacking energy: -198.143 Base-Backbone interact. energy: -2.048 local terms energy: -205.285778 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -774.280018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.280018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.880018 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -203.433 Base-Backbone interact. energy: -0.045 local terms energy: -233.478080 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -715.920418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.920418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520418 (E_RNA) where: Base-Base interactions energy: -382.202 where: short stacking energy: -171.682 Base-Backbone interact. energy: -2.526 local terms energy: -208.792201 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -702.126045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.126045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.726045 (E_RNA) where: Base-Base interactions energy: -385.675 where: short stacking energy: -173.329 Base-Backbone interact. energy: -1.106 local terms energy: -192.944584 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -680.164981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.164981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.764981 (E_RNA) where: Base-Base interactions energy: -357.187 where: short stacking energy: -158.059 Base-Backbone interact. energy: 0.211 local terms energy: -209.789075 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1000.498330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.498330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.098330 (E_RNA) where: Base-Base interactions energy: -607.606 where: short stacking energy: -275.877 Base-Backbone interact. energy: -1.496 local terms energy: -268.996970 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -993.116215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.116215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.716215 (E_RNA) where: Base-Base interactions energy: -637.294 where: short stacking energy: -252.545 Base-Backbone interact. energy: -2.610 local terms energy: -239.812265 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -960.818224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.818224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.218224 (E_RNA) where: Base-Base interactions energy: -576.256 where: short stacking energy: -270.446 Base-Backbone interact. energy: -0.263 local terms energy: -263.699137 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -922.606791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.606791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.206791 (E_RNA) where: Base-Base interactions energy: -561.731 where: short stacking energy: -244.786 Base-Backbone interact. energy: -1.687 local terms energy: -236.789566 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -845.301784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.301784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.701784 (E_RNA) where: Base-Base interactions energy: -494.090 where: short stacking energy: -222.040 Base-Backbone interact. energy: -0.519 local terms energy: -230.093131 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -781.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.946410 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -210.154 Base-Backbone interact. energy: -0.857 local terms energy: -221.591751 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -735.515628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.515628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.715628 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.956 local terms energy: -191.656112 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -709.697263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.697263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097263 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -167.253 Base-Backbone interact. energy: -1.151 local terms energy: -189.381135 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -689.813374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.813374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213374 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.859 local terms energy: -192.086523 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -705.086561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.086561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.486561 (E_RNA) where: Base-Base interactions energy: -386.903 where: short stacking energy: -168.821 Base-Backbone interact. energy: 0.257 local terms energy: -197.841162 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -993.852176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.852176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.252176 (E_RNA) where: Base-Base interactions energy: -603.346 where: short stacking energy: -267.378 Base-Backbone interact. energy: -0.542 local terms energy: -269.363615 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -68.732 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -974.859018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.859018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.659018 (E_RNA) where: Base-Base interactions energy: -617.084 where: short stacking energy: -247.831 Base-Backbone interact. energy: -1.087 local terms energy: -241.488014 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -937.802783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.802783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.202783 (E_RNA) where: Base-Base interactions energy: -551.849 where: short stacking energy: -255.433 Base-Backbone interact. energy: -2.055 local terms energy: -263.298877 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -903.443155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.443155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.843155 (E_RNA) where: Base-Base interactions energy: -540.559 where: short stacking energy: -233.900 Base-Backbone interact. energy: -1.865 local terms energy: -240.418596 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -861.655874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.655874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.855874 (E_RNA) where: Base-Base interactions energy: -486.586 where: short stacking energy: -220.036 Base-Backbone interact. energy: -0.891 local terms energy: -255.378356 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -789.088931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.088931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.488931 (E_RNA) where: Base-Base interactions energy: -437.243 where: short stacking energy: -193.556 Base-Backbone interact. energy: -0.358 local terms energy: -230.887847 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -766.258247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.258247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.458247 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -194.370 Base-Backbone interact. energy: -1.467 local terms energy: -229.165914 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -705.241795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.241795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.641795 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -183.568 Base-Backbone interact. energy: -0.404 local terms energy: -188.649067 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -713.497208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.497208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.497208 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.188 local terms energy: -208.497445 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -699.448183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.448183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048183 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.186 local terms energy: -196.735867 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1004.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.654252 (E_RNA) where: Base-Base interactions energy: -604.730 where: short stacking energy: -265.262 Base-Backbone interact. energy: 0.014 local terms energy: -276.938451 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -74.702 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -983.205242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.205242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.805242 (E_RNA) where: Base-Base interactions energy: -607.449 where: short stacking energy: -256.979 Base-Backbone interact. energy: -0.170 local terms energy: -262.186058 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -925.428784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.428784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.828784 (E_RNA) where: Base-Base interactions energy: -547.938 where: short stacking energy: -251.013 Base-Backbone interact. energy: -1.350 local terms energy: -255.540187 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -74.705 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -921.234239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.234239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.434239 (E_RNA) where: Base-Base interactions energy: -553.039 where: short stacking energy: -233.284 Base-Backbone interact. energy: 0.351 local terms energy: -249.745960 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -66.308 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -855.123592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.123592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.323592 (E_RNA) where: Base-Base interactions energy: -523.966 where: short stacking energy: -232.334 Base-Backbone interact. energy: 1.376 local terms energy: -213.733448 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -806.612881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.612881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.212881 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -199.521 Base-Backbone interact. energy: 0.006 local terms energy: -240.792800 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -748.959234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.959234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.159234 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -191.251 Base-Backbone interact. energy: -0.896 local terms energy: -211.456331 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -701.569707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.569707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.969707 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -168.751 Base-Backbone interact. energy: -1.169 local terms energy: -199.508392 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -696.040472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.040472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.240472 (E_RNA) where: Base-Base interactions energy: -368.189 where: short stacking energy: -155.713 Base-Backbone interact. energy: -1.127 local terms energy: -207.924025 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -684.317607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.317607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717607 (E_RNA) where: Base-Base interactions energy: -362.198 where: short stacking energy: -140.163 Base-Backbone interact. energy: 6.690 local terms energy: -208.209614 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1001.151394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.151394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.351394 (E_RNA) where: Base-Base interactions energy: -609.349 where: short stacking energy: -273.330 Base-Backbone interact. energy: -1.867 local terms energy: -271.135780 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -971.715604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.715604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.515604 (E_RNA) where: Base-Base interactions energy: -604.839 where: short stacking energy: -244.049 Base-Backbone interact. energy: -0.311 local terms energy: -251.365973 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -908.081726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.081726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.681726 (E_RNA) where: Base-Base interactions energy: -543.173 where: short stacking energy: -239.419 Base-Backbone interact. energy: -0.803 local terms energy: -241.705946 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -927.118097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.118097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.718097 (E_RNA) where: Base-Base interactions energy: -550.891 where: short stacking energy: -240.284 Base-Backbone interact. energy: -0.191 local terms energy: -253.635900 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -858.778059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.778059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.578059 (E_RNA) where: Base-Base interactions energy: -493.439 where: short stacking energy: -224.330 Base-Backbone interact. energy: 1.551 local terms energy: -251.690556 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -71.048 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -785.304575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.304575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.704575 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -200.188 Base-Backbone interact. energy: -0.493 local terms energy: -230.246766 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -761.220894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.220894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.820894 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -187.250 Base-Backbone interact. energy: 2.314 local terms energy: -211.383610 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -725.053574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.053574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.453574 (E_RNA) where: Base-Base interactions energy: -405.394 where: short stacking energy: -186.442 Base-Backbone interact. energy: -1.296 local terms energy: -197.763215 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -725.155782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.155782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.555782 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -178.731 Base-Backbone interact. energy: 1.134 local terms energy: -202.068804 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -671.198843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.198843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398843 (E_RNA) where: Base-Base interactions energy: -351.292 where: short stacking energy: -140.638 Base-Backbone interact. energy: -2.318 local terms energy: -198.788756 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -992.698124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.698124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.298124 (E_RNA) where: Base-Base interactions energy: -601.302 where: short stacking energy: -274.223 Base-Backbone interact. energy: -0.862 local terms energy: -268.134321 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -972.817002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.817002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.817002 (E_RNA) where: Base-Base interactions energy: -604.278 where: short stacking energy: -240.602 Base-Backbone interact. energy: 2.436 local terms energy: -253.975167 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -915.330504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.330504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.730504 (E_RNA) where: Base-Base interactions energy: -540.980 where: short stacking energy: -248.396 Base-Backbone interact. energy: 0.427 local terms energy: -254.177161 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -915.279901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.279901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.879901 (E_RNA) where: Base-Base interactions energy: -547.703 where: short stacking energy: -232.844 Base-Backbone interact. energy: 5.219 local terms energy: -250.396089 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -853.502274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.502274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.102274 (E_RNA) where: Base-Base interactions energy: -487.425 where: short stacking energy: -217.940 Base-Backbone interact. energy: -0.036 local terms energy: -243.641887 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -798.356868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.356868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.156868 (E_RNA) where: Base-Base interactions energy: -449.278 where: short stacking energy: -197.655 Base-Backbone interact. energy: 0.087 local terms energy: -233.966429 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -758.166610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.166610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.766610 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -184.594 Base-Backbone interact. energy: 5.523 local terms energy: -232.573015 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -733.405550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.405550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.805550 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -182.562 Base-Backbone interact. energy: -1.798 local terms energy: -189.294721 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -718.352892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.352892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552892 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -184.479 Base-Backbone interact. energy: -0.261 local terms energy: -206.531175 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -663.740419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.740419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.940419 (E_RNA) where: Base-Base interactions energy: -363.302 where: short stacking energy: -161.401 Base-Backbone interact. energy: 1.336 local terms energy: -182.975147 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -985.332845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.332845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.932845 (E_RNA) where: Base-Base interactions energy: -630.985 where: short stacking energy: -253.945 Base-Backbone interact. energy: 0.663 local terms energy: -241.610993 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -997.771785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.771785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.171785 (E_RNA) where: Base-Base interactions energy: -620.229 where: short stacking energy: -263.088 Base-Backbone interact. energy: -0.377 local terms energy: -256.565491 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -939.331778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.331778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.931778 (E_RNA) where: Base-Base interactions energy: -561.849 where: short stacking energy: -246.027 Base-Backbone interact. energy: -1.749 local terms energy: -253.333950 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -908.167610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.167610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.167610 (E_RNA) where: Base-Base interactions energy: -533.049 where: short stacking energy: -225.300 Base-Backbone interact. energy: -0.647 local terms energy: -257.471593 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -878.627433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.227433 (E_RNA) where: Base-Base interactions energy: -510.642 where: short stacking energy: -246.223 Base-Backbone interact. energy: -0.212 local terms energy: -245.373769 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -67.593 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -768.714611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.714611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.914611 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -181.425 Base-Backbone interact. energy: -1.076 local terms energy: -216.916709 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -739.213422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.213422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.613422 (E_RNA) where: Base-Base interactions energy: -401.816 where: short stacking energy: -183.470 Base-Backbone interact. energy: 3.373 local terms energy: -220.170238 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -750.865730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.865730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.265730 (E_RNA) where: Base-Base interactions energy: -417.771 where: short stacking energy: -191.420 Base-Backbone interact. energy: -0.541 local terms energy: -211.953037 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -709.182074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.182074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782074 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -171.801 Base-Backbone interact. energy: 1.560 local terms energy: -197.631170 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -679.329408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.329408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.529408 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -157.089 Base-Backbone interact. energy: -1.519 local terms energy: -182.264651 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1005.366390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.366390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.366390 (E_RNA) where: Base-Base interactions energy: -624.591 where: short stacking energy: -256.195 Base-Backbone interact. energy: -0.572 local terms energy: -263.202857 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -987.883259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.883259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.283259 (E_RNA) where: Base-Base interactions energy: -599.400 where: short stacking energy: -254.695 Base-Backbone interact. energy: -1.176 local terms energy: -266.707532 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -71.442 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -971.739751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.739751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.339751 (E_RNA) where: Base-Base interactions energy: -584.052 where: short stacking energy: -279.130 Base-Backbone interact. energy: -0.206 local terms energy: -265.082270 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -76.839 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -870.450313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.450313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.850313 (E_RNA) where: Base-Base interactions energy: -508.546 where: short stacking energy: -243.050 Base-Backbone interact. energy: -1.150 local terms energy: -240.154390 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -852.102073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.102073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.702073 (E_RNA) where: Base-Base interactions energy: -509.205 where: short stacking energy: -224.564 Base-Backbone interact. energy: -0.715 local terms energy: -219.782572 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -773.483832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.483832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.083832 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -184.333 Base-Backbone interact. energy: -0.725 local terms energy: -238.873685 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -752.913621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.913621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.713621 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -188.742 Base-Backbone interact. energy: -2.753 local terms energy: -211.385807 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -736.562199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.562199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.162199 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -198.039 Base-Backbone interact. energy: -0.128 local terms energy: -193.171543 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -698.514105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.514105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.914105 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -166.623 Base-Backbone interact. energy: 1.457 local terms energy: -190.272760 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -707.674633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.674633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074633 (E_RNA) where: Base-Base interactions energy: -392.484 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.328 local terms energy: -194.262619 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -994.589627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.589627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.189627 (E_RNA) where: Base-Base interactions energy: -619.142 where: short stacking energy: -252.991 Base-Backbone interact. energy: -1.571 local terms energy: -260.476339 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -979.044567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.044567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.644567 (E_RNA) where: Base-Base interactions energy: -588.861 where: short stacking energy: -250.796 Base-Backbone interact. energy: -1.147 local terms energy: -266.636652 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -936.435184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.435184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.835184 (E_RNA) where: Base-Base interactions energy: -558.831 where: short stacking energy: -251.106 Base-Backbone interact. energy: -0.160 local terms energy: -256.843593 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -879.052862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.052862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.652862 (E_RNA) where: Base-Base interactions energy: -514.378 where: short stacking energy: -239.762 Base-Backbone interact. energy: -1.359 local terms energy: -240.915635 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -856.430045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.430045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.830045 (E_RNA) where: Base-Base interactions energy: -477.594 where: short stacking energy: -228.447 Base-Backbone interact. energy: -0.401 local terms energy: -257.834776 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -787.326355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.326355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.726355 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -196.064 Base-Backbone interact. energy: 1.086 local terms energy: -245.671399 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -748.905773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.905773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.905773 (E_RNA) where: Base-Base interactions energy: -397.451 where: short stacking energy: -183.565 Base-Backbone interact. energy: -0.688 local terms energy: -233.766759 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -719.160382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.160382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.760382 (E_RNA) where: Base-Base interactions energy: -394.882 where: short stacking energy: -161.133 Base-Backbone interact. energy: -3.718 local terms energy: -207.160131 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -721.200802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.200802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.400802 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -191.304 Base-Backbone interact. energy: -1.443 local terms energy: -199.953299 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -680.074368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.074368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.674368 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.585 local terms energy: -194.088697 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1002.355231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.355231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.955231 (E_RNA) where: Base-Base interactions energy: -644.128 where: short stacking energy: -254.881 Base-Backbone interact. energy: -0.506 local terms energy: -244.320950 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -974.823129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.823129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.223129 (E_RNA) where: Base-Base interactions energy: -580.535 where: short stacking energy: -247.616 Base-Backbone interact. energy: -0.487 local terms energy: -273.200887 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -73.906 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -975.319365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.319365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.719365 (E_RNA) where: Base-Base interactions energy: -585.405 where: short stacking energy: -274.907 Base-Backbone interact. energy: -0.598 local terms energy: -268.716923 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -79.629 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -888.147768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.147768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.547768 (E_RNA) where: Base-Base interactions energy: -522.847 where: short stacking energy: -226.707 Base-Backbone interact. energy: -1.272 local terms energy: -243.428533 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -64.205 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -915.305172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.305172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.705172 (E_RNA) where: Base-Base interactions energy: -554.139 where: short stacking energy: -251.818 Base-Backbone interact. energy: 1.717 local terms energy: -242.283538 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -765.880840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.880840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.480840 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -185.264 Base-Backbone interact. energy: -0.829 local terms energy: -234.423534 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -766.966763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.966763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.366763 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -191.136 Base-Backbone interact. energy: -1.171 local terms energy: -234.445226 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -718.977479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.977479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577479 (E_RNA) where: Base-Base interactions energy: -390.751 where: short stacking energy: -171.817 Base-Backbone interact. energy: 0.531 local terms energy: -206.357822 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -738.134439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.134439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.534439 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -171.391 Base-Backbone interact. energy: -1.271 local terms energy: -209.297381 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -683.470447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.470447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.470447 (E_RNA) where: Base-Base interactions energy: -367.621 where: short stacking energy: -156.758 Base-Backbone interact. energy: -1.045 local terms energy: -197.803733 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1030.974838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.974838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.774838 (E_RNA) where: Base-Base interactions energy: -649.211 where: short stacking energy: -270.409 Base-Backbone interact. energy: 2.766 local terms energy: -269.329488 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -66.032 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -979.366903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.366903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.966903 (E_RNA) where: Base-Base interactions energy: -589.472 where: short stacking energy: -277.533 Base-Backbone interact. energy: -1.530 local terms energy: -265.964896 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -961.193632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.193632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.593632 (E_RNA) where: Base-Base interactions energy: -589.434 where: short stacking energy: -276.079 Base-Backbone interact. energy: 0.257 local terms energy: -251.417391 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -79.073 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -889.002755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.002755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.602755 (E_RNA) where: Base-Base interactions energy: -526.148 where: short stacking energy: -233.492 Base-Backbone interact. energy: -1.634 local terms energy: -238.821068 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -910.937343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.937343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.337343 (E_RNA) where: Base-Base interactions energy: -545.251 where: short stacking energy: -243.311 Base-Backbone interact. energy: -0.116 local terms energy: -244.971005 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -71.793 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -780.895424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.895424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.295424 (E_RNA) where: Base-Base interactions energy: -445.123 where: short stacking energy: -232.433 Base-Backbone interact. energy: -0.639 local terms energy: -214.533541 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -760.598733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.598733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.998733 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -197.961 Base-Backbone interact. energy: -0.793 local terms energy: -230.454821 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -700.670545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.670545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270545 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.141 local terms energy: -185.048710 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -709.146741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.146741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346741 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -192.176 Base-Backbone interact. energy: 6.409 local terms energy: -184.743849 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -714.481071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.481071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881071 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -187.407 Base-Backbone interact. energy: 5.684 local terms energy: -203.432922 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1021.079791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.079791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.079791 (E_RNA) where: Base-Base interactions energy: -650.163 where: short stacking energy: -261.763 Base-Backbone interact. energy: -2.574 local terms energy: -251.342795 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -974.057293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.057293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.257293 (E_RNA) where: Base-Base interactions energy: -582.357 where: short stacking energy: -269.758 Base-Backbone interact. energy: -1.218 local terms energy: -271.681931 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -974.286998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.286998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.886998 (E_RNA) where: Base-Base interactions energy: -587.672 where: short stacking energy: -257.499 Base-Backbone interact. energy: -1.092 local terms energy: -263.122470 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -934.905416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.905416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.505416 (E_RNA) where: Base-Base interactions energy: -559.963 where: short stacking energy: -253.995 Base-Backbone interact. energy: 0.585 local terms energy: -253.126689 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -873.674322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.674322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.074322 (E_RNA) where: Base-Base interactions energy: -521.987 where: short stacking energy: -213.881 Base-Backbone interact. energy: -1.527 local terms energy: -229.560876 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -779.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.833984 (E_RNA) where: Base-Base interactions energy: -451.752 where: short stacking energy: -220.712 Base-Backbone interact. energy: -0.443 local terms energy: -206.639365 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -57.384 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -760.742646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.742646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.542646 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -193.498 Base-Backbone interact. energy: -0.576 local terms energy: -230.835693 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -711.039111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.039111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.239111 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.655 local terms energy: -207.329602 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -687.184283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.184283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384283 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.396 local terms energy: -195.705941 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -690.354668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.354668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.554668 (E_RNA) where: Base-Base interactions energy: -391.214 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.468 local terms energy: -179.871732 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1006.710941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.710941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.510941 (E_RNA) where: Base-Base interactions energy: -623.492 where: short stacking energy: -248.420 Base-Backbone interact. energy: -2.220 local terms energy: -265.799302 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -978.883984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.883984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.483984 (E_RNA) where: Base-Base interactions energy: -585.998 where: short stacking energy: -278.897 Base-Backbone interact. energy: 0.041 local terms energy: -270.527883 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -968.530383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.530383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.130383 (E_RNA) where: Base-Base interactions energy: -582.779 where: short stacking energy: -247.078 Base-Backbone interact. energy: -1.410 local terms energy: -261.941693 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -71.258 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -909.050597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.050597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.250597 (E_RNA) where: Base-Base interactions energy: -535.320 where: short stacking energy: -259.109 Base-Backbone interact. energy: -1.050 local terms energy: -253.880608 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -867.939098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.939098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.339098 (E_RNA) where: Base-Base interactions energy: -508.575 where: short stacking energy: -232.517 Base-Backbone interact. energy: 0.388 local terms energy: -239.152225 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -57.859 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -780.194366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.194366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.594366 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -202.391 Base-Backbone interact. energy: -0.672 local terms energy: -225.240963 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -751.777830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.777830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.977830 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -192.522 Base-Backbone interact. energy: -0.182 local terms energy: -220.696815 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -716.983972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.983972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983972 (E_RNA) where: Base-Base interactions energy: -388.030 where: short stacking energy: -173.905 Base-Backbone interact. energy: -2.495 local terms energy: -209.458536 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -707.194672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.194672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594672 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.918 local terms energy: -203.459202 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -675.509713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.509713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109713 (E_RNA) where: Base-Base interactions energy: -366.571 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.646 local terms energy: -194.893372 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1017.999893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.999893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.799893 (E_RNA) where: Base-Base interactions energy: -651.485 where: short stacking energy: -260.580 Base-Backbone interact. energy: 3.084 local terms energy: -254.398321 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -972.569012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.569012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.969012 (E_RNA) where: Base-Base interactions energy: -578.329 where: short stacking energy: -257.749 Base-Backbone interact. energy: -1.065 local terms energy: -272.574281 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -965.966762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.966762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.566762 (E_RNA) where: Base-Base interactions energy: -573.804 where: short stacking energy: -265.422 Base-Backbone interact. energy: -1.329 local terms energy: -268.434631 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -86.899 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -927.074164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.074164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.674164 (E_RNA) where: Base-Base interactions energy: -550.239 where: short stacking energy: -256.903 Base-Backbone interact. energy: -0.232 local terms energy: -254.203308 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -886.940164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.940164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.340164 (E_RNA) where: Base-Base interactions energy: -530.638 where: short stacking energy: -235.905 Base-Backbone interact. energy: -2.996 local terms energy: -232.706084 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -783.852035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.852035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.452035 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -205.039 Base-Backbone interact. energy: -0.817 local terms energy: -234.680836 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -733.986867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.986867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.986867 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -183.783 Base-Backbone interact. energy: -0.501 local terms energy: -195.885183 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -734.157569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.157569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.357569 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -184.410 Base-Backbone interact. energy: 1.023 local terms energy: -194.439285 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -699.580513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.580513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580513 (E_RNA) where: Base-Base interactions energy: -392.512 where: short stacking energy: -167.926 Base-Backbone interact. energy: 0.475 local terms energy: -190.543982 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -674.525066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.525066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325066 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -168.284 Base-Backbone interact. energy: 0.948 local terms energy: -180.877902 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1027.681799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.681799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.481799 (E_RNA) where: Base-Base interactions energy: -661.151 where: short stacking energy: -275.907 Base-Backbone interact. energy: -0.870 local terms energy: -250.460713 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -978.172446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.172446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.772446 (E_RNA) where: Base-Base interactions energy: -591.947 where: short stacking energy: -250.625 Base-Backbone interact. energy: -3.407 local terms energy: -260.419270 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -955.540690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.540690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.940690 (E_RNA) where: Base-Base interactions energy: -557.296 where: short stacking energy: -245.589 Base-Backbone interact. energy: -0.037 local terms energy: -277.607826 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -74.442 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -920.334174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.334174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.534174 (E_RNA) where: Base-Base interactions energy: -562.204 where: short stacking energy: -240.353 Base-Backbone interact. energy: 0.546 local terms energy: -239.877029 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -62.214 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -851.129765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.129765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.729765 (E_RNA) where: Base-Base interactions energy: -502.377 where: short stacking energy: -221.724 Base-Backbone interact. energy: -0.580 local terms energy: -234.773364 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -790.110981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.110981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.710981 (E_RNA) where: Base-Base interactions energy: -446.063 where: short stacking energy: -200.158 Base-Backbone interact. energy: -0.652 local terms energy: -220.996287 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -746.020378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.020378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.420378 (E_RNA) where: Base-Base interactions energy: -411.994 where: short stacking energy: -202.138 Base-Backbone interact. energy: 0.961 local terms energy: -214.387708 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -720.560668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.560668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160668 (E_RNA) where: Base-Base interactions energy: -389.300 where: short stacking energy: -176.140 Base-Backbone interact. energy: 0.037 local terms energy: -208.897330 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -704.379274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.379274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.579274 (E_RNA) where: Base-Base interactions energy: -374.098 where: short stacking energy: -156.047 Base-Backbone interact. energy: -1.096 local terms energy: -210.386039 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -668.274912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.274912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674912 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -165.837 Base-Backbone interact. energy: 4.778 local terms energy: -200.549980 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1002.887582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.887582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.687582 (E_RNA) where: Base-Base interactions energy: -632.145 where: short stacking energy: -257.020 Base-Backbone interact. energy: -1.276 local terms energy: -254.266808 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -67.062 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -959.807004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.807004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.407004 (E_RNA) where: Base-Base interactions energy: -575.849 where: short stacking energy: -259.403 Base-Backbone interact. energy: -1.244 local terms energy: -260.313977 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -78.033 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -960.130207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.130207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.130207 (E_RNA) where: Base-Base interactions energy: -589.215 where: short stacking energy: -245.083 Base-Backbone interact. energy: -1.254 local terms energy: -252.661485 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -923.429473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.429473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.029473 (E_RNA) where: Base-Base interactions energy: -545.972 where: short stacking energy: -251.824 Base-Backbone interact. energy: -0.531 local terms energy: -254.525893 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -74.727 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -857.305185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.305185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.705185 (E_RNA) where: Base-Base interactions energy: -496.991 where: short stacking energy: -221.707 Base-Backbone interact. energy: -1.595 local terms energy: -238.119222 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -772.160995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.160995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.560995 (E_RNA) where: Base-Base interactions energy: -429.955 where: short stacking energy: -202.467 Base-Backbone interact. energy: -0.694 local terms energy: -220.912072 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -741.648974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.648974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.848974 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -189.748 Base-Backbone interact. energy: -1.054 local terms energy: -203.713068 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -709.618382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.618382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018382 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -184.162 Base-Backbone interact. energy: 2.762 local terms energy: -188.979183 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -751.785384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.785384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.385384 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -195.269 Base-Backbone interact. energy: 1.346 local terms energy: -197.766565 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -686.701346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.701346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101346 (E_RNA) where: Base-Base interactions energy: -374.945 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.736 local terms energy: -190.420736 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1006.467361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.467361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.267361 (E_RNA) where: Base-Base interactions energy: -624.811 where: short stacking energy: -263.356 Base-Backbone interact. energy: -2.445 local terms energy: -264.011452 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -65.648 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -965.766983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.766983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.966983 (E_RNA) where: Base-Base interactions energy: -576.001 where: short stacking energy: -259.666 Base-Backbone interact. energy: -0.140 local terms energy: -270.826356 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -970.716080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.716080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.316080 (E_RNA) where: Base-Base interactions energy: -599.048 where: short stacking energy: -271.246 Base-Backbone interact. energy: 1.012 local terms energy: -250.279893 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -897.700369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.700369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.300369 (E_RNA) where: Base-Base interactions energy: -529.402 where: short stacking energy: -237.149 Base-Backbone interact. energy: -1.097 local terms energy: -244.800601 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -69.586 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -839.540685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.540685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.940685 (E_RNA) where: Base-Base interactions energy: -489.216 where: short stacking energy: -221.874 Base-Backbone interact. energy: 0.265 local terms energy: -229.989923 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -57.238 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -782.380653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.380653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.380653 (E_RNA) where: Base-Base interactions energy: -467.901 where: short stacking energy: -218.191 Base-Backbone interact. energy: -0.475 local terms energy: -197.004303 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -780.439645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.439645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.839645 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -217.370 Base-Backbone interact. energy: 0.458 local terms energy: -220.488775 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -721.235761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.235761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.835761 (E_RNA) where: Base-Base interactions energy: -389.615 where: short stacking energy: -163.407 Base-Backbone interact. energy: -1.007 local terms energy: -208.213738 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -707.914669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.914669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114669 (E_RNA) where: Base-Base interactions energy: -389.328 where: short stacking energy: -168.013 Base-Backbone interact. energy: -1.973 local terms energy: -197.813980 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -717.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881506 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -165.430 Base-Backbone interact. energy: 0.635 local terms energy: -210.509540 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/vhl_xh5-29134a7a_01 ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1005.066872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.066872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.866872 (E_RNA) where: Base-Base interactions energy: -638.426 where: short stacking energy: -257.407 Base-Backbone interact. energy: -3.444 local terms energy: -247.996791 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -996.127630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.127630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.727630 (E_RNA) where: Base-Base interactions energy: -601.840 where: short stacking energy: -278.547 Base-Backbone interact. energy: -0.511 local terms energy: -271.376166 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -74.206 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -946.672262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.672262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.272262 (E_RNA) where: Base-Base interactions energy: -564.593 where: short stacking energy: -249.150 Base-Backbone interact. energy: -2.246 local terms energy: -257.432743 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -913.240844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.240844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.440844 (E_RNA) where: Base-Base interactions energy: -553.081 where: short stacking energy: -230.934 Base-Backbone interact. energy: -0.882 local terms energy: -240.478059 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -837.081268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.081268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.481268 (E_RNA) where: Base-Base interactions energy: -489.898 where: short stacking energy: -208.105 Base-Backbone interact. energy: -0.174 local terms energy: -226.409912 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -811.065128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.065128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.665128 (E_RNA) where: Base-Base interactions energy: -474.693 where: short stacking energy: -217.309 Base-Backbone interact. energy: 0.637 local terms energy: -214.608808 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -763.165673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.165673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.165673 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -204.449 Base-Backbone interact. energy: 1.060 local terms energy: -212.449065 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -723.287100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.287100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087100 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -182.206 Base-Backbone interact. energy: -0.597 local terms energy: -201.468643 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -692.679459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.679459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879459 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -166.872 Base-Backbone interact. energy: 3.144 local terms energy: -194.436852 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -685.098588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.098588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.298588 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -169.104 Base-Backbone interact. energy: -1.105 local terms energy: -193.455559 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -996.089747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.089747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.689747 (E_RNA) where: Base-Base interactions energy: -604.075 where: short stacking energy: -280.661 Base-Backbone interact. energy: -0.218 local terms energy: -269.397040 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -79.484 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -987.694356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.694356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.494356 (E_RNA) where: Base-Base interactions energy: -625.177 where: short stacking energy: -232.516 Base-Backbone interact. energy: -1.062 local terms energy: -246.255355 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -956.705818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.705818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.305818 (E_RNA) where: Base-Base interactions energy: -575.656 where: short stacking energy: -246.904 Base-Backbone interact. energy: -2.976 local terms energy: -255.673439 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -921.442124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.442124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.642124 (E_RNA) where: Base-Base interactions energy: -540.868 where: short stacking energy: -243.721 Base-Backbone interact. energy: -1.635 local terms energy: -260.139259 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -848.721836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.721836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.121836 (E_RNA) where: Base-Base interactions energy: -496.614 where: short stacking energy: -224.856 Base-Backbone interact. energy: -0.773 local terms energy: -230.734886 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -784.217092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.217092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.817092 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -214.374 Base-Backbone interact. energy: -0.207 local terms energy: -225.919892 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -746.218183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.218183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.818183 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -186.476 Base-Backbone interact. energy: 0.455 local terms energy: -211.111611 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -765.604269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.604269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.604269 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -211.168 Base-Backbone interact. energy: 0.732 local terms energy: -221.548649 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -697.905672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.905672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305672 (E_RNA) where: Base-Base interactions energy: -377.649 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.474 local terms energy: -199.182723 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -672.266423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.266423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.266423 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.779 local terms energy: -180.222826 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -997.408915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.408915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.008915 (E_RNA) where: Base-Base interactions energy: -605.307 where: short stacking energy: -273.668 Base-Backbone interact. energy: -0.493 local terms energy: -269.208567 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -74.940 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -986.706980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.706980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.706980 (E_RNA) where: Base-Base interactions energy: -623.464 where: short stacking energy: -255.150 Base-Backbone interact. energy: 0.323 local terms energy: -246.565167 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -63.491 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -958.659388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.659388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.059388 (E_RNA) where: Base-Base interactions energy: -578.729 where: short stacking energy: -264.261 Base-Backbone interact. energy: -0.999 local terms energy: -258.331662 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -69.000 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -906.257813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.257813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.657813 (E_RNA) where: Base-Base interactions energy: -537.623 where: short stacking energy: -258.492 Base-Backbone interact. energy: -0.368 local terms energy: -247.667269 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -70.398 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -860.671234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.671234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.071234 (E_RNA) where: Base-Base interactions energy: -505.916 where: short stacking energy: -241.848 Base-Backbone interact. energy: -0.474 local terms energy: -233.680898 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -749.133979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.133979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.933979 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -178.233 Base-Backbone interact. energy: 0.165 local terms energy: -226.601755 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -749.438389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.438389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.638389 (E_RNA) where: Base-Base interactions energy: -399.768 where: short stacking energy: -176.353 Base-Backbone interact. energy: -1.264 local terms energy: -229.606365 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -747.492908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.492908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.892908 (E_RNA) where: Base-Base interactions energy: -425.530 where: short stacking energy: -201.370 Base-Backbone interact. energy: 1.930 local terms energy: -203.293088 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -684.482286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.482286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.882286 (E_RNA) where: Base-Base interactions energy: -383.781 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.805 local terms energy: -179.296809 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -689.395903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.395903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.395903 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.641 local terms energy: -182.354462 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1004.333655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.333655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.133655 (E_RNA) where: Base-Base interactions energy: -638.026 where: short stacking energy: -258.912 Base-Backbone interact. energy: -2.352 local terms energy: -248.755043 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -986.181430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.181430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.581430 (E_RNA) where: Base-Base interactions energy: -591.846 where: short stacking energy: -264.767 Base-Backbone interact. energy: -0.838 local terms energy: -272.897060 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -78.879 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -958.262320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.262320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.862320 (E_RNA) where: Base-Base interactions energy: -589.037 where: short stacking energy: -267.115 Base-Backbone interact. energy: -1.662 local terms energy: -245.163309 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -908.530511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.530511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.930511 (E_RNA) where: Base-Base interactions energy: -543.688 where: short stacking energy: -244.980 Base-Backbone interact. energy: 1.358 local terms energy: -245.599781 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -61.914 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -845.799652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.799652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.399652 (E_RNA) where: Base-Base interactions energy: -475.813 where: short stacking energy: -214.775 Base-Backbone interact. energy: -0.557 local terms energy: -247.029690 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -780.909576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.909576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.509576 (E_RNA) where: Base-Base interactions energy: -441.150 where: short stacking energy: -193.439 Base-Backbone interact. energy: -1.154 local terms energy: -216.205502 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -740.874285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.874285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.474285 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -194.706 Base-Backbone interact. energy: -0.814 local terms energy: -204.174908 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -749.140666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.140666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.340666 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -195.895 Base-Backbone interact. energy: -0.567 local terms energy: -211.863346 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -737.624557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.624557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.624557 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -192.166 Base-Backbone interact. energy: -0.287 local terms energy: -219.798037 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -668.614898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.614898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.614898 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -161.407 Base-Backbone interact. energy: 3.636 local terms energy: -190.340459 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1000.612449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.612449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.412449 (E_RNA) where: Base-Base interactions energy: -625.581 where: short stacking energy: -248.195 Base-Backbone interact. energy: -2.560 local terms energy: -257.271321 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -979.342973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.342973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.942973 (E_RNA) where: Base-Base interactions energy: -596.715 where: short stacking energy: -260.987 Base-Backbone interact. energy: -1.779 local terms energy: -258.448937 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -73.270 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -953.421170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.421170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.421170 (E_RNA) where: Base-Base interactions energy: -572.870 where: short stacking energy: -261.036 Base-Backbone interact. energy: -0.701 local terms energy: -262.849946 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -932.799024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.799024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.399024 (E_RNA) where: Base-Base interactions energy: -553.935 where: short stacking energy: -254.015 Base-Backbone interact. energy: -0.833 local terms energy: -255.631335 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -70.018 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -834.822746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.822746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.222746 (E_RNA) where: Base-Base interactions energy: -477.989 where: short stacking energy: -218.340 Base-Backbone interact. energy: -2.499 local terms energy: -233.734974 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -753.280190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.280190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.680190 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.533 local terms energy: -226.039068 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -746.214099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.214099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.014099 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -188.915 Base-Backbone interact. energy: -0.441 local terms energy: -211.787119 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -750.029705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.029705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.229705 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -179.844 Base-Backbone interact. energy: 1.427 local terms energy: -227.551759 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -724.833533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.833533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033533 (E_RNA) where: Base-Base interactions energy: -391.731 where: short stacking energy: -181.346 Base-Backbone interact. energy: -0.580 local terms energy: -213.722321 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -685.049116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.049116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049116 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.558 local terms energy: -191.223881 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -998.254151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.254151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.054151 (E_RNA) where: Base-Base interactions energy: -635.559 where: short stacking energy: -258.199 Base-Backbone interact. energy: -3.371 local terms energy: -244.124143 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -983.898890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.898890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.298890 (E_RNA) where: Base-Base interactions energy: -593.921 where: short stacking energy: -265.234 Base-Backbone interact. energy: -2.918 local terms energy: -266.460151 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -964.593298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.593298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.993298 (E_RNA) where: Base-Base interactions energy: -571.038 where: short stacking energy: -258.804 Base-Backbone interact. energy: 1.182 local terms energy: -274.136945 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -952.098991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.098991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.698991 (E_RNA) where: Base-Base interactions energy: -572.476 where: short stacking energy: -254.663 Base-Backbone interact. energy: -0.004 local terms energy: -257.218939 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -71.651 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -839.869195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.869195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.869195 (E_RNA) where: Base-Base interactions energy: -487.614 where: short stacking energy: -225.030 Base-Backbone interact. energy: 0.958 local terms energy: -236.213557 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -768.148127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.148127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.748127 (E_RNA) where: Base-Base interactions energy: -427.618 where: short stacking energy: -202.321 Base-Backbone interact. energy: -0.387 local terms energy: -217.743345 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -762.775114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.775114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.775114 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -210.836 Base-Backbone interact. energy: 0.688 local terms energy: -217.170355 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -731.297160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697160 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -186.397 Base-Backbone interact. energy: -0.478 local terms energy: -208.581019 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -714.355145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.355145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555145 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -184.164 Base-Backbone interact. energy: 0.076 local terms energy: -195.055241 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -704.341147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.341147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741147 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -166.108 Base-Backbone interact. energy: 2.415 local terms energy: -202.171763 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1004.866118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.866118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.466118 (E_RNA) where: Base-Base interactions energy: -628.748 where: short stacking energy: -252.496 Base-Backbone interact. energy: -1.233 local terms energy: -261.485148 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -62.924 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -969.194668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.194668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.794668 (E_RNA) where: Base-Base interactions energy: -570.241 where: short stacking energy: -254.183 Base-Backbone interact. energy: -0.122 local terms energy: -276.432191 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -962.083056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.083056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.683056 (E_RNA) where: Base-Base interactions energy: -577.938 where: short stacking energy: -263.381 Base-Backbone interact. energy: -1.733 local terms energy: -260.012223 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -63.396 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -912.715887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.715887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.915887 (E_RNA) where: Base-Base interactions energy: -532.948 where: short stacking energy: -239.494 Base-Backbone interact. energy: 0.459 local terms energy: -261.426500 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -837.661748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.661748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.261748 (E_RNA) where: Base-Base interactions energy: -491.933 where: short stacking energy: -231.396 Base-Backbone interact. energy: 0.702 local terms energy: -224.031196 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -750.706250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.706250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.106250 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -211.516 Base-Backbone interact. energy: 1.533 local terms energy: -212.993047 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -718.290054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.290054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690054 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -183.138 Base-Backbone interact. energy: -0.741 local terms energy: -201.117987 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -731.387308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.387308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.987308 (E_RNA) where: Base-Base interactions energy: -395.336 where: short stacking energy: -179.314 Base-Backbone interact. energy: -0.738 local terms energy: -212.913783 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -724.522233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.522233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922233 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -172.388 Base-Backbone interact. energy: 1.250 local terms energy: -199.303112 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -672.937543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.937543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.337543 (E_RNA) where: Base-Base interactions energy: -371.551 where: short stacking energy: -156.643 Base-Backbone interact. energy: 0.501 local terms energy: -181.287289 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -993.250133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.250133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.250133 (E_RNA) where: Base-Base interactions energy: -638.666 where: short stacking energy: -255.103 Base-Backbone interact. energy: -0.475 local terms energy: -237.109065 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -959.467765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.467765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.067765 (E_RNA) where: Base-Base interactions energy: -568.126 where: short stacking energy: -257.786 Base-Backbone interact. energy: -0.418 local terms energy: -268.524571 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -935.793659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.793659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.193659 (E_RNA) where: Base-Base interactions energy: -571.936 where: short stacking energy: -250.094 Base-Backbone interact. energy: -0.146 local terms energy: -243.111225 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -70.010 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -948.475463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.475463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.875463 (E_RNA) where: Base-Base interactions energy: -583.499 where: short stacking energy: -246.014 Base-Backbone interact. energy: -1.619 local terms energy: -242.758025 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -69.676 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -809.250352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.250352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.850352 (E_RNA) where: Base-Base interactions energy: -465.804 where: short stacking energy: -207.395 Base-Backbone interact. energy: -0.588 local terms energy: -220.458895 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -732.335837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.335837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.735837 (E_RNA) where: Base-Base interactions energy: -413.114 where: short stacking energy: -180.901 Base-Backbone interact. energy: -1.250 local terms energy: -197.372201 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -729.525100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.525100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.125100 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -183.038 Base-Backbone interact. energy: -0.117 local terms energy: -207.816986 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -720.984220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.984220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384220 (E_RNA) where: Base-Base interactions energy: -401.753 where: short stacking energy: -188.353 Base-Backbone interact. energy: 1.708 local terms energy: -200.339616 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -702.325132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.325132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725132 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -164.026 Base-Backbone interact. energy: 2.943 local terms energy: -188.243837 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -674.696684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.696684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.096684 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -154.757 Base-Backbone interact. energy: -1.997 local terms energy: -180.774420 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -996.662200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.662200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.262200 (E_RNA) where: Base-Base interactions energy: -619.566 where: short stacking energy: -248.288 Base-Backbone interact. energy: -1.564 local terms energy: -262.132106 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -59.335 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -965.992750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.992750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.392750 (E_RNA) where: Base-Base interactions energy: -585.729 where: short stacking energy: -257.563 Base-Backbone interact. energy: -1.427 local terms energy: -258.237080 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -943.908283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.908283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.508283 (E_RNA) where: Base-Base interactions energy: -553.286 where: short stacking energy: -250.303 Base-Backbone interact. energy: -1.781 local terms energy: -266.441004 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -933.326505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.326505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.726505 (E_RNA) where: Base-Base interactions energy: -575.901 where: short stacking energy: -247.608 Base-Backbone interact. energy: -0.915 local terms energy: -235.910532 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -59.883 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -823.332030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.332030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.932030 (E_RNA) where: Base-Base interactions energy: -460.511 where: short stacking energy: -213.988 Base-Backbone interact. energy: -0.249 local terms energy: -240.172134 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -763.826590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.826590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.826590 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -192.483 Base-Backbone interact. energy: -0.420 local terms energy: -223.862125 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -738.577026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.577026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.777026 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -185.037 Base-Backbone interact. energy: -2.021 local terms energy: -213.570580 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -727.282840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.282840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.482840 (E_RNA) where: Base-Base interactions energy: -400.796 where: short stacking energy: -194.497 Base-Backbone interact. energy: -0.992 local terms energy: -206.695701 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -728.186339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.186339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786339 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -192.594 Base-Backbone interact. energy: -0.430 local terms energy: -194.071068 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -706.218427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.218427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618427 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -190.833 Base-Backbone interact. energy: 1.442 local terms energy: -184.787138 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1009.710260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.710260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.710260 (E_RNA) where: Base-Base interactions energy: -633.772 where: short stacking energy: -254.018 Base-Backbone interact. energy: -1.933 local terms energy: -257.005481 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -970.733906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.733906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.333906 (E_RNA) where: Base-Base interactions energy: -574.949 where: short stacking energy: -254.096 Base-Backbone interact. energy: -0.754 local terms energy: -272.630824 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -74.896 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -963.783628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.783628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.383628 (E_RNA) where: Base-Base interactions energy: -578.087 where: short stacking energy: -249.931 Base-Backbone interact. energy: -4.353 local terms energy: -258.944157 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -70.997 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -931.445307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.445307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.045307 (E_RNA) where: Base-Base interactions energy: -546.752 where: short stacking energy: -242.932 Base-Backbone interact. energy: -1.871 local terms energy: -260.421862 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -822.122434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.122434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.322434 (E_RNA) where: Base-Base interactions energy: -461.173 where: short stacking energy: -208.841 Base-Backbone interact. energy: -1.533 local terms energy: -240.616929 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -62.346 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -763.672064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.672064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.872064 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -189.214 Base-Backbone interact. energy: -0.727 local terms energy: -237.995756 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -739.640251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.640251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.840251 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -187.371 Base-Backbone interact. energy: -1.662 local terms energy: -210.689549 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -688.636387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.636387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236387 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -166.243 Base-Backbone interact. energy: 8.309 local terms energy: -187.457477 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -714.627641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.627641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827641 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -174.281 Base-Backbone interact. energy: 0.994 local terms energy: -202.226540 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -693.646014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.646014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.046014 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -183.953 Base-Backbone interact. energy: -0.638 local terms energy: -190.667028 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1000.477478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.477478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.477478 (E_RNA) where: Base-Base interactions energy: -623.551 where: short stacking energy: -245.450 Base-Backbone interact. energy: 0.913 local terms energy: -260.839960 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -61.952 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -984.413398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.413398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.813398 (E_RNA) where: Base-Base interactions energy: -611.274 where: short stacking energy: -273.726 Base-Backbone interact. energy: -2.463 local terms energy: -250.076594 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -953.521078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.521078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.121078 (E_RNA) where: Base-Base interactions energy: -568.756 where: short stacking energy: -268.825 Base-Backbone interact. energy: -1.612 local terms energy: -260.753245 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -74.295 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -916.843234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.843234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.243234 (E_RNA) where: Base-Base interactions energy: -547.942 where: short stacking energy: -246.904 Base-Backbone interact. energy: -0.039 local terms energy: -248.261412 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -821.430185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.430185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.830185 (E_RNA) where: Base-Base interactions energy: -473.028 where: short stacking energy: -225.851 Base-Backbone interact. energy: 0.340 local terms energy: -228.141833 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -767.857200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.857200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.257200 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -196.268 Base-Backbone interact. energy: -1.209 local terms energy: -217.006523 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -738.255991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.255991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.855991 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -204.680 Base-Backbone interact. energy: -0.798 local terms energy: -192.457316 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -732.281159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.281159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.481159 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -193.256 Base-Backbone interact. energy: -0.929 local terms energy: -199.885133 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -709.179314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.179314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.579314 (E_RNA) where: Base-Base interactions energy: -379.621 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.637 local terms energy: -208.321284 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -692.399518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.399518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.799518 (E_RNA) where: Base-Base interactions energy: -381.220 where: short stacking energy: -165.802 Base-Backbone interact. energy: 0.183 local terms energy: -190.761963 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -980.640740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.640740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.240740 (E_RNA) where: Base-Base interactions energy: -611.234 where: short stacking energy: -248.849 Base-Backbone interact. energy: 1.031 local terms energy: -257.037820 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -980.992295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.992295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.592295 (E_RNA) where: Base-Base interactions energy: -595.851 where: short stacking energy: -251.983 Base-Backbone interact. energy: -1.459 local terms energy: -261.282396 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -74.122 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -929.312882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.312882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.712882 (E_RNA) where: Base-Base interactions energy: -534.927 where: short stacking energy: -239.080 Base-Backbone interact. energy: -1.030 local terms energy: -272.755923 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -72.160 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -924.108441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.108441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.508441 (E_RNA) where: Base-Base interactions energy: -541.828 where: short stacking energy: -262.371 Base-Backbone interact. energy: -0.366 local terms energy: -261.314093 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -73.781 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -821.028059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.028059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.628059 (E_RNA) where: Base-Base interactions energy: -472.182 where: short stacking energy: -222.379 Base-Backbone interact. energy: -0.035 local terms energy: -226.410887 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -780.556271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.556271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.956271 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -208.237 Base-Backbone interact. energy: -1.354 local terms energy: -233.297732 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -757.450017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.450017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.850017 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -218.772 Base-Backbone interact. energy: -0.077 local terms energy: -203.560874 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -728.271054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.271054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.871054 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -199.535 Base-Backbone interact. energy: 0.031 local terms energy: -191.815436 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -688.746692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.746692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946692 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -167.920 Base-Backbone interact. energy: 0.601 local terms energy: -188.256453 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -674.964494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.964494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.364494 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -176.499 Base-Backbone interact. energy: -0.027 local terms energy: -176.319136 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -994.777179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.777179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.577179 (E_RNA) where: Base-Base interactions energy: -623.353 where: short stacking energy: -253.518 Base-Backbone interact. energy: -0.298 local terms energy: -255.925584 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -61.864 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -986.693747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.693747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.293747 (E_RNA) where: Base-Base interactions energy: -617.651 where: short stacking energy: -265.519 Base-Backbone interact. energy: 0.949 local terms energy: -247.591147 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -64.589 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -941.163321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.163321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.163321 (E_RNA) where: Base-Base interactions energy: -558.917 where: short stacking energy: -239.091 Base-Backbone interact. energy: -0.162 local terms energy: -265.084628 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -912.826233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.826233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.426233 (E_RNA) where: Base-Base interactions energy: -535.903 where: short stacking energy: -231.840 Base-Backbone interact. energy: -0.965 local terms energy: -253.557397 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -837.664224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.664224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.264224 (E_RNA) where: Base-Base interactions energy: -484.141 where: short stacking energy: -222.391 Base-Backbone interact. energy: 0.108 local terms energy: -231.231362 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -765.886867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.886867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.286867 (E_RNA) where: Base-Base interactions energy: -446.343 where: short stacking energy: -204.572 Base-Backbone interact. energy: 0.185 local terms energy: -199.129260 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -724.586006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.586006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.186006 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.535 local terms energy: -200.423604 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -732.315123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.315123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.715123 (E_RNA) where: Base-Base interactions energy: -399.594 where: short stacking energy: -180.471 Base-Backbone interact. energy: -0.625 local terms energy: -211.495901 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -689.411754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.411754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.611754 (E_RNA) where: Base-Base interactions energy: -384.486 where: short stacking energy: -172.836 Base-Backbone interact. energy: 4.530 local terms energy: -190.655416 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -667.433839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.433839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.233839 (E_RNA) where: Base-Base interactions energy: -360.623 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.642 local terms energy: -190.968486 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1000.840068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.840068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.640068 (E_RNA) where: Base-Base interactions energy: -640.420 where: short stacking energy: -269.482 Base-Backbone interact. energy: 3.342 local terms energy: -248.561791 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -59.066 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -990.306759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.306759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.906759 (E_RNA) where: Base-Base interactions energy: -606.774 where: short stacking energy: -275.278 Base-Backbone interact. energy: 2.158 local terms energy: -263.290563 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -959.265488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.265488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.265488 (E_RNA) where: Base-Base interactions energy: -571.943 where: short stacking energy: -262.438 Base-Backbone interact. energy: 0.086 local terms energy: -270.408333 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -74.949 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -920.416388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.416388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.016388 (E_RNA) where: Base-Base interactions energy: -548.652 where: short stacking energy: -237.411 Base-Backbone interact. energy: -1.667 local terms energy: -247.697073 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -823.933922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.933922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.333922 (E_RNA) where: Base-Base interactions energy: -476.715 where: short stacking energy: -223.629 Base-Backbone interact. energy: -1.498 local terms energy: -225.121334 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -757.228396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.228396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.428396 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -206.876 Base-Backbone interact. energy: -1.776 local terms energy: -211.477208 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -740.076671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.076671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.276671 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -198.148 Base-Backbone interact. energy: -2.896 local terms energy: -200.156889 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -715.854669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.854669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454669 (E_RNA) where: Base-Base interactions energy: -390.263 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.308 local terms energy: -202.883166 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -730.139132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.139132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739132 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -193.940 Base-Backbone interact. energy: -0.946 local terms energy: -194.144835 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -659.039627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.039627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.639627 (E_RNA) where: Base-Base interactions energy: -346.571 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.639 local terms energy: -189.429978 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1022.652781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.652781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.452781 (E_RNA) where: Base-Base interactions energy: -646.971 where: short stacking energy: -267.526 Base-Backbone interact. energy: 0.924 local terms energy: -261.406218 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -980.968137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.968137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.568137 (E_RNA) where: Base-Base interactions energy: -591.440 where: short stacking energy: -271.561 Base-Backbone interact. energy: -0.376 local terms energy: -266.752008 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -77.558 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -974.338174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.338174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.538174 (E_RNA) where: Base-Base interactions energy: -595.833 where: short stacking energy: -269.005 Base-Backbone interact. energy: 0.837 local terms energy: -260.541812 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -73.954 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -926.969153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.969153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.369153 (E_RNA) where: Base-Base interactions energy: -543.018 where: short stacking energy: -262.199 Base-Backbone interact. energy: -0.463 local terms energy: -262.888181 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -74.311 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -811.838117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.838117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.838117 (E_RNA) where: Base-Base interactions energy: -469.093 where: short stacking energy: -197.857 Base-Backbone interact. energy: -0.154 local terms energy: -225.591211 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -758.003335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.003335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.403335 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -193.039 Base-Backbone interact. energy: -1.394 local terms energy: -204.791565 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -734.424071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.424071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.824071 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -183.135 Base-Backbone interact. energy: -0.927 local terms energy: -205.277939 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -750.273383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.273383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.073383 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -189.873 Base-Backbone interact. energy: 0.479 local terms energy: -217.022458 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -673.093040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.093040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.493040 (E_RNA) where: Base-Base interactions energy: -374.303 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.187 local terms energy: -187.002530 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -674.367821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.367821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.767821 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.497 local terms energy: -188.858641 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1002.768258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.768258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.368258 (E_RNA) where: Base-Base interactions energy: -599.242 where: short stacking energy: -276.369 Base-Backbone interact. energy: -0.315 local terms energy: -280.811138 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -59.657 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -79.706 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -980.651375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.651375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.651375 (E_RNA) where: Base-Base interactions energy: -625.205 where: short stacking energy: -260.201 Base-Backbone interact. energy: 0.802 local terms energy: -239.248427 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -55.494 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -977.296298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.296298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.296298 (E_RNA) where: Base-Base interactions energy: -592.905 where: short stacking energy: -261.001 Base-Backbone interact. energy: 0.025 local terms energy: -267.416618 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -939.380035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.380035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.980035 (E_RNA) where: Base-Base interactions energy: -563.146 where: short stacking energy: -260.552 Base-Backbone interact. energy: -1.187 local terms energy: -252.646374 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -781.166074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.166074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.166074 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -208.960 Base-Backbone interact. energy: 0.366 local terms energy: -226.408481 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -787.411574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.411574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.811574 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -203.087 Base-Backbone interact. energy: -0.012 local terms energy: -226.936449 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -743.932986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.932986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.532986 (E_RNA) where: Base-Base interactions energy: -399.803 where: short stacking energy: -190.692 Base-Backbone interact. energy: -2.335 local terms energy: -219.394668 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -737.160725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.160725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.360725 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -189.467 Base-Backbone interact. energy: -1.348 local terms energy: -200.901076 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -710.869123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.869123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469123 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -177.345 Base-Backbone interact. energy: 0.311 local terms energy: -194.414192 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -684.922079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.922079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522079 (E_RNA) where: Base-Base interactions energy: -368.592 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.651 local terms energy: -193.278829 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1010.708122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.708122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.108122 (E_RNA) where: Base-Base interactions energy: -615.743 where: short stacking energy: -278.042 Base-Backbone interact. energy: -0.151 local terms energy: -274.214863 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -978.052167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.052167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.852167 (E_RNA) where: Base-Base interactions energy: -605.681 where: short stacking energy: -245.918 Base-Backbone interact. energy: -0.181 local terms energy: -256.990204 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -59.589 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -958.302241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.302241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.902241 (E_RNA) where: Base-Base interactions energy: -579.065 where: short stacking energy: -250.709 Base-Backbone interact. energy: -0.887 local terms energy: -255.949473 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -952.754025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.754025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.954025 (E_RNA) where: Base-Base interactions energy: -569.434 where: short stacking energy: -252.683 Base-Backbone interact. energy: 0.182 local terms energy: -264.702429 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -76.977 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -812.357184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.357184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.757184 (E_RNA) where: Base-Base interactions energy: -451.160 where: short stacking energy: -214.423 Base-Backbone interact. energy: -1.306 local terms energy: -239.291180 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -753.219524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.219524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.619524 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -209.902 Base-Backbone interact. energy: -0.486 local terms energy: -210.928245 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -786.586932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.586932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.986932 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -208.797 Base-Backbone interact. energy: -0.668 local terms energy: -217.448399 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -739.612660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.612660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.012660 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -192.379 Base-Backbone interact. energy: 5.825 local terms energy: -212.647500 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -709.716442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.716442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916442 (E_RNA) where: Base-Base interactions energy: -389.443 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.533 local terms energy: -200.939716 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -680.572588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.572588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.772588 (E_RNA) where: Base-Base interactions energy: -381.586 where: short stacking energy: -164.333 Base-Backbone interact. energy: -1.971 local terms energy: -178.215241 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1009.190270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.190270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.790270 (E_RNA) where: Base-Base interactions energy: -600.484 where: short stacking energy: -274.833 Base-Backbone interact. energy: 1.359 local terms energy: -287.664989 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -48.171 tors. eta vs tors. theta energy: -78.500 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -995.609162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.609162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.409162 (E_RNA) where: Base-Base interactions energy: -632.816 where: short stacking energy: -248.279 Base-Backbone interact. energy: 1.478 local terms energy: -249.071397 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -62.122 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -967.732872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.732872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.932872 (E_RNA) where: Base-Base interactions energy: -577.013 where: short stacking energy: -262.819 Base-Backbone interact. energy: -1.094 local terms energy: -270.826311 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -925.529917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.529917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.929917 (E_RNA) where: Base-Base interactions energy: -552.716 where: short stacking energy: -236.797 Base-Backbone interact. energy: -0.915 local terms energy: -251.299415 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -797.165497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.165497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.165497 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -213.496 Base-Backbone interact. energy: -0.804 local terms energy: -233.289991 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -770.331709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.331709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.131709 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -196.403 Base-Backbone interact. energy: 0.647 local terms energy: -235.346518 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -776.655488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.655488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.055488 (E_RNA) where: Base-Base interactions energy: -444.945 where: short stacking energy: -195.655 Base-Backbone interact. energy: 0.297 local terms energy: -211.407529 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -758.666253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.666253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.066253 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -191.278 Base-Backbone interact. energy: 1.159 local terms energy: -215.492978 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -701.934695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.934695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134695 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -172.842 Base-Backbone interact. energy: 0.781 local terms energy: -199.245748 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -686.018931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.018931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.218931 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -172.664 Base-Backbone interact. energy: 2.386 local terms energy: -183.045449 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1006.065682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.065682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.465682 (E_RNA) where: Base-Base interactions energy: -620.535 where: short stacking energy: -298.771 Base-Backbone interact. energy: -0.414 local terms energy: -264.516080 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -76.332 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -989.438169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.438169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.238169 (E_RNA) where: Base-Base interactions energy: -612.710 where: short stacking energy: -255.829 Base-Backbone interact. energy: -0.884 local terms energy: -260.644071 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -65.603 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -958.432797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.432797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.032797 (E_RNA) where: Base-Base interactions energy: -567.109 where: short stacking energy: -245.746 Base-Backbone interact. energy: -0.507 local terms energy: -268.416823 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -72.655 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -925.860135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.860135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.260135 (E_RNA) where: Base-Base interactions energy: -558.399 where: short stacking energy: -267.788 Base-Backbone interact. energy: -0.379 local terms energy: -246.482227 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -814.551812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.551812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.951812 (E_RNA) where: Base-Base interactions energy: -447.101 where: short stacking energy: -221.244 Base-Backbone interact. energy: 0.126 local terms energy: -246.976761 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -818.117851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.117851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.717851 (E_RNA) where: Base-Base interactions energy: -472.696 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.377 local terms energy: -222.644630 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -760.944523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.944523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.144523 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -186.995 Base-Backbone interact. energy: 2.006 local terms energy: -235.347891 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -746.191564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.191564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.591564 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -184.132 Base-Backbone interact. energy: 1.394 local terms energy: -219.587930 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -701.930070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.930070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.130070 (E_RNA) where: Base-Base interactions energy: -397.250 where: short stacking energy: -178.196 Base-Backbone interact. energy: -0.842 local terms energy: -185.038120 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -666.303444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.303444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.503444 (E_RNA) where: Base-Base interactions energy: -368.103 where: short stacking energy: -150.514 Base-Backbone interact. energy: -1.202 local terms energy: -187.198239 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1018.106091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.106091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.506091 (E_RNA) where: Base-Base interactions energy: -597.399 where: short stacking energy: -280.384 Base-Backbone interact. energy: 0.110 local terms energy: -300.216936 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -81.534 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -976.665328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.665328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.065328 (E_RNA) where: Base-Base interactions energy: -607.180 where: short stacking energy: -248.145 Base-Backbone interact. energy: -2.108 local terms energy: -255.777175 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -946.879292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.879292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.279292 (E_RNA) where: Base-Base interactions energy: -556.286 where: short stacking energy: -237.782 Base-Backbone interact. energy: -1.211 local terms energy: -268.783067 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -79.013 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -920.274448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.274448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.874448 (E_RNA) where: Base-Base interactions energy: -558.768 where: short stacking energy: -255.455 Base-Backbone interact. energy: -1.607 local terms energy: -237.499634 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -825.585739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.585739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.985739 (E_RNA) where: Base-Base interactions energy: -476.643 where: short stacking energy: -230.133 Base-Backbone interact. energy: -1.067 local terms energy: -227.275655 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -782.678690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.678690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.878690 (E_RNA) where: Base-Base interactions energy: -444.403 where: short stacking energy: -218.028 Base-Backbone interact. energy: -0.998 local terms energy: -218.478271 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -56.671 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -778.027467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.027467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.227467 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -214.121 Base-Backbone interact. energy: -0.428 local terms energy: -219.782775 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -722.854367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.854367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054367 (E_RNA) where: Base-Base interactions energy: -394.285 where: short stacking energy: -185.255 Base-Backbone interact. energy: -1.412 local terms energy: -208.358268 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -701.058772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.058772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058772 (E_RNA) where: Base-Base interactions energy: -387.466 where: short stacking energy: -187.199 Base-Backbone interact. energy: -0.693 local terms energy: -195.899258 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -686.133614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.133614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533614 (E_RNA) where: Base-Base interactions energy: -371.499 where: short stacking energy: -161.330 Base-Backbone interact. energy: 2.575 local terms energy: -196.608943 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -998.938279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.938279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.338279 (E_RNA) where: Base-Base interactions energy: -585.696 where: short stacking energy: -268.994 Base-Backbone interact. energy: -1.235 local terms energy: -291.406885 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -80.814 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -970.489934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.489934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.489934 (E_RNA) where: Base-Base interactions energy: -609.065 where: short stacking energy: -256.907 Base-Backbone interact. energy: -0.414 local terms energy: -244.010295 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -931.385139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.385139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.785139 (E_RNA) where: Base-Base interactions energy: -555.159 where: short stacking energy: -247.922 Base-Backbone interact. energy: -0.062 local terms energy: -255.564794 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -70.554 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -929.281387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.281387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.681387 (E_RNA) where: Base-Base interactions energy: -561.625 where: short stacking energy: -257.704 Base-Backbone interact. energy: -1.066 local terms energy: -245.989881 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -830.070329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.070329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.470329 (E_RNA) where: Base-Base interactions energy: -491.278 where: short stacking energy: -232.610 Base-Backbone interact. energy: 1.525 local terms energy: -219.718151 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -804.238951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.238951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.238952 (E_RNA) where: Base-Base interactions energy: -472.517 where: short stacking energy: -232.717 Base-Backbone interact. energy: 0.712 local terms energy: -215.434317 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -764.130881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.130881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.530881 (E_RNA) where: Base-Base interactions energy: -437.069 where: short stacking energy: -199.935 Base-Backbone interact. energy: 1.762 local terms energy: -208.224043 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -701.408581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.408581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808581 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -169.793 Base-Backbone interact. energy: -1.015 local terms energy: -186.798340 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -687.987925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.987925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.187925 (E_RNA) where: Base-Base interactions energy: -386.094 where: short stacking energy: -168.324 Base-Backbone interact. energy: 1.037 local terms energy: -184.131670 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -679.042184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.042184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.842184 (E_RNA) where: Base-Base interactions energy: -369.949 where: short stacking energy: -168.326 Base-Backbone interact. energy: 1.285 local terms energy: -195.178264 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1005.842734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.842734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.642734 (E_RNA) where: Base-Base interactions energy: -627.266 where: short stacking energy: -245.380 Base-Backbone interact. energy: -1.198 local terms energy: -262.178324 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -995.266622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.266622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.666622 (E_RNA) where: Base-Base interactions energy: -599.204 where: short stacking energy: -277.274 Base-Backbone interact. energy: -0.482 local terms energy: -274.980562 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -984.011031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.011031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.411031 (E_RNA) where: Base-Base interactions energy: -599.187 where: short stacking energy: -250.537 Base-Backbone interact. energy: -0.943 local terms energy: -263.281524 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -62.687 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -918.742278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.742278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.342278 (E_RNA) where: Base-Base interactions energy: -552.039 where: short stacking energy: -252.630 Base-Backbone interact. energy: -1.081 local terms energy: -243.222081 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -819.625705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.625705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.225705 (E_RNA) where: Base-Base interactions energy: -481.806 where: short stacking energy: -217.326 Base-Backbone interact. energy: 0.813 local terms energy: -216.232375 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -799.746286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.746286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.346286 (E_RNA) where: Base-Base interactions energy: -466.298 where: short stacking energy: -217.061 Base-Backbone interact. energy: -0.579 local terms energy: -210.469207 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -755.958759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.958759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.358759 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -188.118 Base-Backbone interact. energy: 1.544 local terms energy: -208.113938 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -731.267132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.267132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267132 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -187.355 Base-Backbone interact. energy: -0.971 local terms energy: -201.002243 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -702.844417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.844417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244417 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -178.970 Base-Backbone interact. energy: -0.432 local terms energy: -191.930872 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -693.699848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.699848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099848 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.496 local terms energy: -193.091835 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1004.603079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.603079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.403079 (E_RNA) where: Base-Base interactions energy: -634.653 where: short stacking energy: -252.213 Base-Backbone interact. energy: -0.381 local terms energy: -254.368867 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1002.971526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.971526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.571526 (E_RNA) where: Base-Base interactions energy: -606.073 where: short stacking energy: -279.944 Base-Backbone interact. energy: -1.118 local terms energy: -273.380521 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -77.391 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -949.207132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.207132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.807132 (E_RNA) where: Base-Base interactions energy: -555.032 where: short stacking energy: -240.063 Base-Backbone interact. energy: -3.150 local terms energy: -268.624906 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -937.365159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.365159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.965159 (E_RNA) where: Base-Base interactions energy: -546.331 where: short stacking energy: -257.677 Base-Backbone interact. energy: 1.064 local terms energy: -269.698720 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -847.434002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.434002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.834002 (E_RNA) where: Base-Base interactions energy: -480.435 where: short stacking energy: -219.468 Base-Backbone interact. energy: -0.161 local terms energy: -246.238000 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -61.602 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -830.547354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.547354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.947354 (E_RNA) where: Base-Base interactions energy: -463.950 where: short stacking energy: -237.720 Base-Backbone interact. energy: -0.366 local terms energy: -245.631531 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -58.965 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -752.006309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.006309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.406309 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -186.353 Base-Backbone interact. energy: 1.946 local terms energy: -206.688976 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -698.351018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.351018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.751018 (E_RNA) where: Base-Base interactions energy: -377.489 where: short stacking energy: -164.449 Base-Backbone interact. energy: 0.455 local terms energy: -200.717088 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -752.312573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.312573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.112573 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -191.900 Base-Backbone interact. energy: -1.542 local terms energy: -227.439405 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -678.959144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.959144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159144 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -162.247 Base-Backbone interact. energy: -1.551 local terms energy: -189.907033 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1015.388697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.388697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.388697 (E_RNA) where: Base-Base interactions energy: -633.341 where: short stacking energy: -251.331 Base-Backbone interact. energy: -2.185 local terms energy: -262.862840 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -985.845476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.845476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.045476 (E_RNA) where: Base-Base interactions energy: -585.489 where: short stacking energy: -256.147 Base-Backbone interact. energy: -0.203 local terms energy: -281.353818 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -75.437 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -924.281879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.281879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.881879 (E_RNA) where: Base-Base interactions energy: -544.015 where: short stacking energy: -239.155 Base-Backbone interact. energy: -0.537 local terms energy: -257.329718 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -74.743 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -950.397241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.397241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.797241 (E_RNA) where: Base-Base interactions energy: -573.514 where: short stacking energy: -251.888 Base-Backbone interact. energy: -0.958 local terms energy: -255.325360 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -810.881565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.881565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.681565 (E_RNA) where: Base-Base interactions energy: -465.543 where: short stacking energy: -208.999 Base-Backbone interact. energy: -1.374 local terms energy: -228.765316 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -801.981755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.981755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.981755 (E_RNA) where: Base-Base interactions energy: -452.653 where: short stacking energy: -221.220 Base-Backbone interact. energy: -0.761 local terms energy: -231.567426 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -742.939149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.939149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.339149 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -198.568 Base-Backbone interact. energy: -0.790 local terms energy: -197.666945 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -733.944070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.944070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.144070 (E_RNA) where: Base-Base interactions energy: -402.750 where: short stacking energy: -177.664 Base-Backbone interact. energy: -1.070 local terms energy: -211.323190 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -702.349560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.349560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949560 (E_RNA) where: Base-Base interactions energy: -394.283 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.667 local terms energy: -184.999547 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -673.490238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.490238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090238 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.603 local terms energy: -198.091730 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1002.333194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.333194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.133194 (E_RNA) where: Base-Base interactions energy: -622.335 where: short stacking energy: -253.866 Base-Backbone interact. energy: -1.305 local terms energy: -263.493144 where: bonds (distance) C4'-P energy: -55.778 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -966.125649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.125649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.525649 (E_RNA) where: Base-Base interactions energy: -579.405 where: short stacking energy: -263.442 Base-Backbone interact. energy: -0.770 local terms energy: -265.350964 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -79.257 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -974.872550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.872550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.272550 (E_RNA) where: Base-Base interactions energy: -582.254 where: short stacking energy: -269.627 Base-Backbone interact. energy: 0.387 local terms energy: -272.405615 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -77.588 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -967.890118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.890118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.290118 (E_RNA) where: Base-Base interactions energy: -586.602 where: short stacking energy: -246.515 Base-Backbone interact. energy: 1.758 local terms energy: -262.446511 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -830.990717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.990717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.390717 (E_RNA) where: Base-Base interactions energy: -473.197 where: short stacking energy: -213.782 Base-Backbone interact. energy: -0.498 local terms energy: -236.695457 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -794.250811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.250811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.850811 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -228.223 Base-Backbone interact. energy: 0.229 local terms energy: -233.311760 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -763.032139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.032139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.432139 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -180.933 Base-Backbone interact. energy: -1.536 local terms energy: -210.457670 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -747.805497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.805497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.205497 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -183.449 Base-Backbone interact. energy: 6.375 local terms energy: -211.026945 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -712.947420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.947420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147420 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -163.919 Base-Backbone interact. energy: 2.172 local terms energy: -206.980771 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -687.219620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.219620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.419620 (E_RNA) where: Base-Base interactions energy: -376.578 where: short stacking energy: -161.502 Base-Backbone interact. energy: -1.814 local terms energy: -190.027478 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1000.546707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.546707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.146707 (E_RNA) where: Base-Base interactions energy: -598.170 where: short stacking energy: -267.946 Base-Backbone interact. energy: -1.472 local terms energy: -278.504699 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -80.605 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -990.836013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.836013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.836013 (E_RNA) where: Base-Base interactions energy: -616.891 where: short stacking energy: -244.251 Base-Backbone interact. energy: -3.235 local terms energy: -253.709552 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -957.789350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.789350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.989350 (E_RNA) where: Base-Base interactions energy: -567.981 where: short stacking energy: -251.646 Base-Backbone interact. energy: -0.832 local terms energy: -270.175429 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -72.549 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -946.638439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.638439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.238439 (E_RNA) where: Base-Base interactions energy: -579.250 where: short stacking energy: -248.496 Base-Backbone interact. energy: -2.244 local terms energy: -242.743595 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -819.073601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.073601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.673601 (E_RNA) where: Base-Base interactions energy: -462.010 where: short stacking energy: -218.162 Base-Backbone interact. energy: -1.105 local terms energy: -233.558724 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -795.354522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.354522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.954522 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -194.626 Base-Backbone interact. energy: -1.507 local terms energy: -241.989793 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -759.592394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.592394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.992394 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -200.943 Base-Backbone interact. energy: 3.276 local terms energy: -220.876092 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -696.646580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.646580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.446580 (E_RNA) where: Base-Base interactions energy: -381.339 where: short stacking energy: -176.087 Base-Backbone interact. energy: -1.341 local terms energy: -198.766373 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -728.739193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.739193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339193 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -176.714 Base-Backbone interact. energy: 6.499 local terms energy: -218.123409 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -703.979979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.979979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579979 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -175.577 Base-Backbone interact. energy: -0.845 local terms energy: -173.968360 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -989.284508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.284508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.884508 (E_RNA) where: Base-Base interactions energy: -600.461 where: short stacking energy: -274.113 Base-Backbone interact. energy: -0.549 local terms energy: -265.874628 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -80.540 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1006.189843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.189843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.989843 (E_RNA) where: Base-Base interactions energy: -635.262 where: short stacking energy: -246.820 Base-Backbone interact. energy: -1.251 local terms energy: -254.476921 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -940.232887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.232887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.832887 (E_RNA) where: Base-Base interactions energy: -561.303 where: short stacking energy: -237.371 Base-Backbone interact. energy: -3.157 local terms energy: -253.373069 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -930.111080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.111080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.511080 (E_RNA) where: Base-Base interactions energy: -551.025 where: short stacking energy: -251.220 Base-Backbone interact. energy: -1.407 local terms energy: -257.079664 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -829.660505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.660505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.260505 (E_RNA) where: Base-Base interactions energy: -473.992 where: short stacking energy: -219.575 Base-Backbone interact. energy: -2.334 local terms energy: -230.935252 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -768.971377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.971377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.371377 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -199.286 Base-Backbone interact. energy: -1.387 local terms energy: -221.495047 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -764.995610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.995610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.395610 (E_RNA) where: Base-Base interactions energy: -434.017 where: short stacking energy: -207.382 Base-Backbone interact. energy: -1.668 local terms energy: -208.710451 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -729.536956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.536956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.336956 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -197.502 Base-Backbone interact. energy: -1.030 local terms energy: -200.546066 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -720.835746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.835746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235746 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -177.299 Base-Backbone interact. energy: 1.080 local terms energy: -198.473296 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -693.466604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.466604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066604 (E_RNA) where: Base-Base interactions energy: -365.268 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.926 local terms energy: -204.872130 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1002.933439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.933439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.733439 (E_RNA) where: Base-Base interactions energy: -637.644 where: short stacking energy: -245.297 Base-Backbone interact. energy: -2.583 local terms energy: -247.507062 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -980.611474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.611474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.211474 (E_RNA) where: Base-Base interactions energy: -587.749 where: short stacking energy: -263.858 Base-Backbone interact. energy: -0.767 local terms energy: -269.695157 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -968.220222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.220222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.820222 (E_RNA) where: Base-Base interactions energy: -577.558 where: short stacking energy: -264.628 Base-Backbone interact. energy: 0.970 local terms energy: -269.231639 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -79.049 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -943.506040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.506040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.906040 (E_RNA) where: Base-Base interactions energy: -569.614 where: short stacking energy: -245.814 Base-Backbone interact. energy: -1.907 local terms energy: -251.385541 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -833.811981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.811981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.411981 (E_RNA) where: Base-Base interactions energy: -483.941 where: short stacking energy: -212.640 Base-Backbone interact. energy: -0.586 local terms energy: -226.885441 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -753.484697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.484697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.884697 (E_RNA) where: Base-Base interactions energy: -417.524 where: short stacking energy: -198.729 Base-Backbone interact. energy: 0.467 local terms energy: -215.827975 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -750.546783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.546783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.946783 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -199.009 Base-Backbone interact. energy: 0.768 local terms energy: -219.617330 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -60.455 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -737.321496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.321496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.721496 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -200.812 Base-Backbone interact. energy: -0.839 local terms energy: -193.434083 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -706.490384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.490384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090384 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -181.983 Base-Backbone interact. energy: -0.439 local terms energy: -186.936924 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -661.151483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.151483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.751483 (E_RNA) where: Base-Base interactions energy: -325.160 where: short stacking energy: -141.448 Base-Backbone interact. energy: 0.221 local terms energy: -213.811758 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1008.856895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.856895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.656895 (E_RNA) where: Base-Base interactions energy: -632.325 where: short stacking energy: -257.660 Base-Backbone interact. energy: -1.537 local terms energy: -259.795052 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -993.503930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.503930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.103930 (E_RNA) where: Base-Base interactions energy: -605.547 where: short stacking energy: -291.107 Base-Backbone interact. energy: -0.799 local terms energy: -264.757838 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -77.144 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -970.321256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.321256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.721256 (E_RNA) where: Base-Base interactions energy: -573.322 where: short stacking energy: -265.741 Base-Backbone interact. energy: 0.178 local terms energy: -276.577978 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -79.821 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -916.747816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.747816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.147816 (E_RNA) where: Base-Base interactions energy: -553.915 where: short stacking energy: -222.926 Base-Backbone interact. energy: -2.576 local terms energy: -239.656765 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -856.516624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.516624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.916624 (E_RNA) where: Base-Base interactions energy: -494.479 where: short stacking energy: -226.282 Base-Backbone interact. energy: 0.277 local terms energy: -241.714573 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -58.644 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -780.459268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.459268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.859268 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -206.853 Base-Backbone interact. energy: -1.087 local terms energy: -224.649886 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -750.845782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.845782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.245782 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -197.777 Base-Backbone interact. energy: -1.923 local terms energy: -204.131498 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -713.146479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.146479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.946479 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.528 local terms energy: -215.259385 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -713.318088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.318088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318088 (E_RNA) where: Base-Base interactions energy: -398.469 where: short stacking energy: -176.759 Base-Backbone interact. energy: -1.252 local terms energy: -196.596931 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -677.424566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.424566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624566 (E_RNA) where: Base-Base interactions energy: -373.124 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.977 local terms energy: -184.524398 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1021.961102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.961102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.561102 (E_RNA) where: Base-Base interactions energy: -610.642 where: short stacking energy: -286.945 Base-Backbone interact. energy: -0.383 local terms energy: -288.535595 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -83.262 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -983.620360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.620360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.620360 (E_RNA) where: Base-Base interactions energy: -615.795 where: short stacking energy: -250.506 Base-Backbone interact. energy: -1.836 local terms energy: -248.989027 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -59.010 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -916.047411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.047411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.447411 (E_RNA) where: Base-Base interactions energy: -552.504 where: short stacking energy: -244.836 Base-Backbone interact. energy: -0.261 local terms energy: -242.682496 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -60.544 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -946.607599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.607599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.007599 (E_RNA) where: Base-Base interactions energy: -570.401 where: short stacking energy: -267.247 Base-Backbone interact. energy: 1.968 local terms energy: -257.574350 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -79.419 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -866.667513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.667513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.867513 (E_RNA) where: Base-Base interactions energy: -501.339 where: short stacking energy: -234.978 Base-Backbone interact. energy: -2.051 local terms energy: -244.476989 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -799.676954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.676954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.876954 (E_RNA) where: Base-Base interactions energy: -438.634 where: short stacking energy: -205.453 Base-Backbone interact. energy: -0.758 local terms energy: -241.485747 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -729.646968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.646968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.046968 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -179.062 Base-Backbone interact. energy: -1.027 local terms energy: -205.566183 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -715.341449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.341449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541449 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -168.342 Base-Backbone interact. energy: -2.047 local terms energy: -206.704572 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -674.388672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.388672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.788672 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -169.034 Base-Backbone interact. energy: 0.870 local terms energy: -184.975567 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -703.036171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.036171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036171 (E_RNA) where: Base-Base interactions energy: -379.190 where: short stacking energy: -172.500 Base-Backbone interact. energy: 1.772 local terms energy: -208.617437 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1005.928400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.928400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.528400 (E_RNA) where: Base-Base interactions energy: -610.126 where: short stacking energy: -279.555 Base-Backbone interact. energy: -0.450 local terms energy: -272.951908 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -997.755438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.755438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.355438 (E_RNA) where: Base-Base interactions energy: -630.188 where: short stacking energy: -259.465 Base-Backbone interact. energy: -0.753 local terms energy: -253.413713 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -948.206169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.206169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.606169 (E_RNA) where: Base-Base interactions energy: -571.482 where: short stacking energy: -242.160 Base-Backbone interact. energy: -1.435 local terms energy: -254.689246 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -932.612176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.612176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.212176 (E_RNA) where: Base-Base interactions energy: -557.121 where: short stacking energy: -256.142 Base-Backbone interact. energy: 0.380 local terms energy: -253.471113 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -856.149475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.149475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.749475 (E_RNA) where: Base-Base interactions energy: -495.006 where: short stacking energy: -219.502 Base-Backbone interact. energy: -1.359 local terms energy: -237.384754 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -766.790585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.790585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.990585 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -205.090 Base-Backbone interact. energy: -0.813 local terms energy: -216.706999 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -755.077972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.077972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.477972 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -182.510 Base-Backbone interact. energy: -1.785 local terms energy: -213.277905 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -730.108039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.108039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.508039 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -201.049 Base-Backbone interact. energy: -1.677 local terms energy: -204.380359 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -711.386916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.386916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.386916 (E_RNA) where: Base-Base interactions energy: -406.290 where: short stacking energy: -168.656 Base-Backbone interact. energy: -1.010 local terms energy: -187.087286 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -726.439761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.439761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.839761 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -184.395 Base-Backbone interact. energy: -1.136 local terms energy: -202.054823 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -992.709948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.709948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.109948 (E_RNA) where: Base-Base interactions energy: -603.051 where: short stacking energy: -280.449 Base-Backbone interact. energy: 0.937 local terms energy: -269.995467 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -79.520 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -997.145721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.145721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.145721 (E_RNA) where: Base-Base interactions energy: -609.949 where: short stacking energy: -263.352 Base-Backbone interact. energy: -4.164 local terms energy: -266.031996 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -71.099 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -953.013949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.013949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.613949 (E_RNA) where: Base-Base interactions energy: -559.951 where: short stacking energy: -264.305 Base-Backbone interact. energy: -0.183 local terms energy: -270.480060 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -85.766 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -928.085893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.085893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.685893 (E_RNA) where: Base-Base interactions energy: -568.846 where: short stacking energy: -239.870 Base-Backbone interact. energy: -1.274 local terms energy: -235.565409 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -864.677170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.677170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.877170 (E_RNA) where: Base-Base interactions energy: -504.585 where: short stacking energy: -234.219 Base-Backbone interact. energy: -0.997 local terms energy: -240.295186 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -772.020494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.020494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.420494 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -210.175 Base-Backbone interact. energy: 1.070 local terms energy: -226.860225 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -765.565816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.565816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.165816 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -203.707 Base-Backbone interact. energy: -1.849 local terms energy: -223.089993 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -705.062115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.062115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662115 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.483 local terms energy: -186.785089 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -695.155717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.155717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.755717 (E_RNA) where: Base-Base interactions energy: -381.216 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.233 local terms energy: -191.306136 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -725.645720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.645720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.845720 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -178.229 Base-Backbone interact. energy: -1.213 local terms energy: -196.147803 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1011.692384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.692384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.292384 (E_RNA) where: Base-Base interactions energy: -609.820 where: short stacking energy: -280.702 Base-Backbone interact. energy: 0.640 local terms energy: -280.112014 where: bonds (distance) C4'-P energy: -58.035 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -82.250 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1003.882626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.882626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.082626 (E_RNA) where: Base-Base interactions energy: -619.356 where: short stacking energy: -260.613 Base-Backbone interact. energy: -1.259 local terms energy: -273.467487 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -64.671 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -929.117585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.117585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.717585 (E_RNA) where: Base-Base interactions energy: -548.627 where: short stacking energy: -257.943 Base-Backbone interact. energy: -0.250 local terms energy: -257.840355 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -78.981 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -968.367975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.367975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.767975 (E_RNA) where: Base-Base interactions energy: -582.793 where: short stacking energy: -249.662 Base-Backbone interact. energy: 0.103 local terms energy: -265.078578 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -851.875304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.875304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.275304 (E_RNA) where: Base-Base interactions energy: -487.363 where: short stacking energy: -230.972 Base-Backbone interact. energy: -1.156 local terms energy: -242.756250 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -770.505048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.505048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.105048 (E_RNA) where: Base-Base interactions energy: -448.876 where: short stacking energy: -192.581 Base-Backbone interact. energy: 0.510 local terms energy: -199.739242 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -753.521059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.521059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.721059 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -197.625 Base-Backbone interact. energy: 0.656 local terms energy: -221.586004 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -694.406221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.406221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.006221 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.296 local terms energy: -195.590863 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -694.836589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.836589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036589 (E_RNA) where: Base-Base interactions energy: -373.548 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.326 local terms energy: -202.162770 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -738.692502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.692502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.692502 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -185.492 Base-Backbone interact. energy: -0.378 local terms energy: -185.103751 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1014.731224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.731224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.331224 (E_RNA) where: Base-Base interactions energy: -610.699 where: short stacking energy: -284.992 Base-Backbone interact. energy: -0.534 local terms energy: -281.097937 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -81.520 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -996.175230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.175230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.975230 (E_RNA) where: Base-Base interactions energy: -632.475 where: short stacking energy: -247.620 Base-Backbone interact. energy: -0.787 local terms energy: -247.713115 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -927.668487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.668487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.868487 (E_RNA) where: Base-Base interactions energy: -560.459 where: short stacking energy: -241.050 Base-Backbone interact. energy: -0.317 local terms energy: -248.092696 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -924.745040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.745040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.345040 (E_RNA) where: Base-Base interactions energy: -554.900 where: short stacking energy: -227.088 Base-Backbone interact. energy: -1.466 local terms energy: -245.979650 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -838.403906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.403906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.803906 (E_RNA) where: Base-Base interactions energy: -473.266 where: short stacking energy: -214.463 Base-Backbone interact. energy: -0.569 local terms energy: -243.968775 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -764.450030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.450030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.850030 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -190.336 Base-Backbone interact. energy: -0.341 local terms energy: -208.500309 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -766.486543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.486543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.886543 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -196.639 Base-Backbone interact. energy: -0.926 local terms energy: -215.763721 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -759.258907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.258907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.858907 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -186.629 Base-Backbone interact. energy: -0.510 local terms energy: -223.080563 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -54.338 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -719.801867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.801867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801867 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -177.587 Base-Backbone interact. energy: 0.649 local terms energy: -207.030299 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -704.431154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.431154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.031154 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -174.451 Base-Backbone interact. energy: -1.357 local terms energy: -191.843738 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1007.483966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.483966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.083966 (E_RNA) where: Base-Base interactions energy: -603.363 where: short stacking energy: -281.269 Base-Backbone interact. energy: -2.605 local terms energy: -279.116790 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -79.875 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1000.195586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.195586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.995586 (E_RNA) where: Base-Base interactions energy: -631.201 where: short stacking energy: -273.723 Base-Backbone interact. energy: -3.613 local terms energy: -250.182094 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -66.733 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -938.844496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.844496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.044496 (E_RNA) where: Base-Base interactions energy: -561.288 where: short stacking energy: -259.063 Base-Backbone interact. energy: -0.786 local terms energy: -257.971254 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -918.595134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.595134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.195134 (E_RNA) where: Base-Base interactions energy: -538.593 where: short stacking energy: -240.640 Base-Backbone interact. energy: -1.402 local terms energy: -256.200771 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -815.439073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.439073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.839073 (E_RNA) where: Base-Base interactions energy: -465.467 where: short stacking energy: -202.481 Base-Backbone interact. energy: -0.666 local terms energy: -228.705554 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -763.133437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.133437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.333437 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -200.682 Base-Backbone interact. energy: -0.846 local terms energy: -228.930451 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -736.433298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.433298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.833298 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -173.958 Base-Backbone interact. energy: 0.569 local terms energy: -217.733349 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -718.233356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.233356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833356 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -182.090 Base-Backbone interact. energy: -2.312 local terms energy: -200.800193 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -737.982393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.982393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.182393 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -194.578 Base-Backbone interact. energy: -0.476 local terms energy: -207.275833 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -675.728101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.728101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.128101 (E_RNA) where: Base-Base interactions energy: -378.574 where: short stacking energy: -178.711 Base-Backbone interact. energy: -0.488 local terms energy: -176.065430 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1010.727633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.727633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.327633 (E_RNA) where: Base-Base interactions energy: -605.865 where: short stacking energy: -286.957 Base-Backbone interact. energy: -0.603 local terms energy: -281.860536 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -77.895 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1000.413720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.413720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.213720 (E_RNA) where: Base-Base interactions energy: -631.512 where: short stacking energy: -255.148 Base-Backbone interact. energy: -2.339 local terms energy: -251.362033 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -934.447793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.447793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.047793 (E_RNA) where: Base-Base interactions energy: -554.847 where: short stacking energy: -251.326 Base-Backbone interact. energy: 0.060 local terms energy: -257.260914 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -71.566 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -926.863233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.863233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.463233 (E_RNA) where: Base-Base interactions energy: -554.798 where: short stacking energy: -237.678 Base-Backbone interact. energy: 2.917 local terms energy: -252.582204 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -63.517 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -829.282700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.282700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.882700 (E_RNA) where: Base-Base interactions energy: -466.732 where: short stacking energy: -217.662 Base-Backbone interact. energy: -0.197 local terms energy: -239.954091 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -772.982486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.982486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.382486 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -206.568 Base-Backbone interact. energy: -0.789 local terms energy: -235.608605 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -56.291 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -725.694439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.694439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094439 (E_RNA) where: Base-Base interactions energy: -385.547 where: short stacking energy: -189.038 Base-Backbone interact. energy: 0.521 local terms energy: -220.068048 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -747.994194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.994194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.594194 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -207.666 Base-Backbone interact. energy: -0.270 local terms energy: -196.288174 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -715.595721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.595721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.995721 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -182.682 Base-Backbone interact. energy: 0.202 local terms energy: -189.437662 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -707.067435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.067435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667435 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -174.358 Base-Backbone interact. energy: 1.817 local terms energy: -199.669818 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1025.738001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.738001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.338001 (E_RNA) where: Base-Base interactions energy: -609.797 where: short stacking energy: -270.528 Base-Backbone interact. energy: -1.112 local terms energy: -292.428806 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -84.680 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -997.893444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.893444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.693444 (E_RNA) where: Base-Base interactions energy: -637.715 where: short stacking energy: -253.867 Base-Backbone interact. energy: -2.530 local terms energy: -242.448275 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -917.885758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.885758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.485758 (E_RNA) where: Base-Base interactions energy: -544.196 where: short stacking energy: -250.027 Base-Backbone interact. energy: -0.210 local terms energy: -251.080394 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -938.699441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.699441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.099441 (E_RNA) where: Base-Base interactions energy: -567.211 where: short stacking energy: -252.757 Base-Backbone interact. energy: -1.996 local terms energy: -248.892123 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -805.049932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.249932 (E_RNA) where: Base-Base interactions energy: -467.325 where: short stacking energy: -208.537 Base-Backbone interact. energy: -0.247 local terms energy: -218.678722 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -766.304557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.304557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.704557 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -206.359 Base-Backbone interact. energy: 2.213 local terms energy: -242.472245 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -722.835411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.835411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.035411 (E_RNA) where: Base-Base interactions energy: -395.776 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.085 local terms energy: -208.174024 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -743.143568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.143568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.543568 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -186.676 Base-Backbone interact. energy: -1.326 local terms energy: -209.221509 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -733.986125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.986125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.586125 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -190.688 Base-Backbone interact. energy: 1.410 local terms energy: -195.188358 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -703.630718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.630718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.030718 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -177.524 Base-Backbone interact. energy: -1.413 local terms energy: -184.687623 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1017.045676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.045676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.045676 (E_RNA) where: Base-Base interactions energy: -644.382 where: short stacking energy: -263.089 Base-Backbone interact. energy: -0.529 local terms energy: -255.134832 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -989.791441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.791441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.391441 (E_RNA) where: Base-Base interactions energy: -590.791 where: short stacking energy: -280.657 Base-Backbone interact. energy: -0.141 local terms energy: -276.459539 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -77.301 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -931.014627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.014627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.414627 (E_RNA) where: Base-Base interactions energy: -568.572 where: short stacking energy: -250.064 Base-Backbone interact. energy: -1.407 local terms energy: -240.435648 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -896.202393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.202393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.802393 (E_RNA) where: Base-Base interactions energy: -532.954 where: short stacking energy: -234.904 Base-Backbone interact. energy: 0.005 local terms energy: -240.853311 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -64.637 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -801.037877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.037877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.637877 (E_RNA) where: Base-Base interactions energy: -457.702 where: short stacking energy: -228.056 Base-Backbone interact. energy: 1.498 local terms energy: -222.434231 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -771.030921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.030921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.630921 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -201.784 Base-Backbone interact. energy: -1.230 local terms energy: -226.044028 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -767.652909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.652909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.252909 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -197.701 Base-Backbone interact. energy: 1.230 local terms energy: -222.177022 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -706.099485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.099485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.299485 (E_RNA) where: Base-Base interactions energy: -388.357 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.608 local terms energy: -198.334116 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -680.698794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.698794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898794 (E_RNA) where: Base-Base interactions energy: -372.131 where: short stacking energy: -176.947 Base-Backbone interact. energy: -1.173 local terms energy: -188.595136 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -666.725499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.725499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125499 (E_RNA) where: Base-Base interactions energy: -359.686 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.030 local terms energy: -186.409481 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1019.706676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.706676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.506676 (E_RNA) where: Base-Base interactions energy: -651.311 where: short stacking energy: -272.008 Base-Backbone interact. energy: 4.111 local terms energy: -257.306672 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1001.801085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.801085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.601085 (E_RNA) where: Base-Base interactions energy: -602.610 where: short stacking energy: -275.209 Base-Backbone interact. energy: 0.001 local terms energy: -283.992436 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -81.640 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -949.797166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.797166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.397166 (E_RNA) where: Base-Base interactions energy: -565.729 where: short stacking energy: -261.208 Base-Backbone interact. energy: -0.724 local terms energy: -260.943744 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -924.183278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.183278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.783278 (E_RNA) where: Base-Base interactions energy: -568.850 where: short stacking energy: -256.517 Base-Backbone interact. energy: 0.381 local terms energy: -233.314097 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -820.317956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.317956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.717956 (E_RNA) where: Base-Base interactions energy: -461.976 where: short stacking energy: -224.110 Base-Backbone interact. energy: -0.097 local terms energy: -237.645795 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -766.865971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.865971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.265971 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -192.597 Base-Backbone interact. energy: -1.214 local terms energy: -226.671174 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -779.774824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.774824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.974824 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -211.755 Base-Backbone interact. energy: -1.193 local terms energy: -231.338530 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -736.937376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.937376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.937376 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -200.127 Base-Backbone interact. energy: 1.575 local terms energy: -200.125390 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -705.737687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.737687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.137688 (E_RNA) where: Base-Base interactions energy: -374.910 where: short stacking energy: -159.351 Base-Backbone interact. energy: -1.463 local terms energy: -208.765457 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -711.651430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.651430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.251430 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -181.478 Base-Backbone interact. energy: -0.612 local terms energy: -192.902215 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1005.819421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.819421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.419421 (E_RNA) where: Base-Base interactions energy: -598.057 where: short stacking energy: -270.707 Base-Backbone interact. energy: -0.943 local terms energy: -284.419494 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -79.703 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -989.996136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.996136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.796136 (E_RNA) where: Base-Base interactions energy: -628.704 where: short stacking energy: -259.116 Base-Backbone interact. energy: -3.159 local terms energy: -242.932754 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -941.745442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.745442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.345442 (E_RNA) where: Base-Base interactions energy: -550.369 where: short stacking energy: -260.173 Base-Backbone interact. energy: -2.377 local terms energy: -266.599765 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -73.123 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -911.166038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.166038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.366038 (E_RNA) where: Base-Base interactions energy: -548.668 where: short stacking energy: -239.796 Base-Backbone interact. energy: -1.128 local terms energy: -242.570240 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -809.913288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.913288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.313288 (E_RNA) where: Base-Base interactions energy: -458.022 where: short stacking energy: -221.268 Base-Backbone interact. energy: -1.328 local terms energy: -229.962957 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -787.687337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.687337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.087337 (E_RNA) where: Base-Base interactions energy: -454.643 where: short stacking energy: -217.714 Base-Backbone interact. energy: -0.150 local terms energy: -212.295093 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -55.469 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -765.408170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.408170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.008170 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -173.362 Base-Backbone interact. energy: 0.561 local terms energy: -208.756626 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -732.117398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.117398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.317398 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -201.894 Base-Backbone interact. energy: -0.894 local terms energy: -202.796295 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -710.638929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.638929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.038929 (E_RNA) where: Base-Base interactions energy: -378.967 where: short stacking energy: -168.286 Base-Backbone interact. energy: 1.030 local terms energy: -212.102108 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -674.340943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.340943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740943 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -162.220 Base-Backbone interact. energy: -1.311 local terms energy: -163.398019 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -978.592431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.592431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.192431 (E_RNA) where: Base-Base interactions energy: -577.932 where: short stacking energy: -257.854 Base-Backbone interact. energy: 0.338 local terms energy: -278.598813 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -72.253 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -996.545111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.545111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.345111 (E_RNA) where: Base-Base interactions energy: -637.531 where: short stacking energy: -259.897 Base-Backbone interact. energy: -0.484 local terms energy: -243.329984 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -937.073443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.073443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.473443 (E_RNA) where: Base-Base interactions energy: -545.580 where: short stacking energy: -243.250 Base-Backbone interact. energy: -0.895 local terms energy: -269.998919 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -70.325 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -928.263351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.263351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.663351 (E_RNA) where: Base-Base interactions energy: -562.453 where: short stacking energy: -248.883 Base-Backbone interact. energy: -2.833 local terms energy: -242.377697 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -845.524776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.524776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.924776 (E_RNA) where: Base-Base interactions energy: -482.029 where: short stacking energy: -243.996 Base-Backbone interact. energy: -0.170 local terms energy: -242.726252 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -769.588156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.588156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.988156 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -206.987 Base-Backbone interact. energy: -1.183 local terms energy: -219.670758 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -742.569059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.569059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.169059 (E_RNA) where: Base-Base interactions energy: -409.415 where: short stacking energy: -194.048 Base-Backbone interact. energy: -1.479 local terms energy: -209.275760 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -733.164200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.164200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.364200 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -181.208 Base-Backbone interact. energy: 1.523 local terms energy: -207.551665 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -696.986207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.986207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.186207 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -178.052 Base-Backbone interact. energy: 4.911 local terms energy: -194.786546 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -671.340773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.340773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940773 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -161.002 Base-Backbone interact. energy: -1.140 local terms energy: -159.895380 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1022.110280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.110280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.110280 (E_RNA) where: Base-Base interactions energy: -655.614 where: short stacking energy: -268.136 Base-Backbone interact. energy: -1.903 local terms energy: -247.593909 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -986.658536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.658536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.858536 (E_RNA) where: Base-Base interactions energy: -583.695 where: short stacking energy: -261.823 Base-Backbone interact. energy: -2.232 local terms energy: -281.932212 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -70.973 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -931.889824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.889824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.289824 (E_RNA) where: Base-Base interactions energy: -552.214 where: short stacking energy: -255.734 Base-Backbone interact. energy: -1.480 local terms energy: -257.596081 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -931.012668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.012668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.612668 (E_RNA) where: Base-Base interactions energy: -556.849 where: short stacking energy: -243.352 Base-Backbone interact. energy: 0.954 local terms energy: -252.717717 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -793.379821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.379821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.979821 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -212.758 Base-Backbone interact. energy: -0.457 local terms energy: -228.683474 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -799.175789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.175789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.575789 (E_RNA) where: Base-Base interactions energy: -468.463 where: short stacking energy: -207.989 Base-Backbone interact. energy: 1.433 local terms energy: -211.546520 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -745.697313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.697313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.897313 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -176.901 Base-Backbone interact. energy: 0.511 local terms energy: -211.534442 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -748.984680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.984680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.384680 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -192.016 Base-Backbone interact. energy: -0.453 local terms energy: -229.423675 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -711.497630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.497630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.897630 (E_RNA) where: Base-Base interactions energy: -393.273 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.103 local terms energy: -197.521988 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -663.061218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.061218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.061218 (E_RNA) where: Base-Base interactions energy: -348.045 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.621 local terms energy: -197.394783 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1008.115056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.115056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.715056 (E_RNA) where: Base-Base interactions energy: -642.410 where: short stacking energy: -262.983 Base-Backbone interact. energy: -0.891 local terms energy: -251.413613 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -61.326 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -981.078240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.078240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.478240 (E_RNA) where: Base-Base interactions energy: -581.260 where: short stacking energy: -271.364 Base-Backbone interact. energy: 0.425 local terms energy: -279.643205 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -76.598 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -919.128610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.128610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.528610 (E_RNA) where: Base-Base interactions energy: -550.899 where: short stacking energy: -238.061 Base-Backbone interact. energy: 0.637 local terms energy: -248.266365 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -938.304701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.304701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.704701 (E_RNA) where: Base-Base interactions energy: -571.554 where: short stacking energy: -252.393 Base-Backbone interact. energy: 0.118 local terms energy: -246.268292 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -69.861 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -795.077039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.077039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.477039 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -213.243 Base-Backbone interact. energy: -0.335 local terms energy: -230.155399 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -831.724559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.724559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.324559 (E_RNA) where: Base-Base interactions energy: -484.097 where: short stacking energy: -199.581 Base-Backbone interact. energy: -0.246 local terms energy: -224.981223 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -752.585053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.585053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.585053 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -196.665 Base-Backbone interact. energy: -0.837 local terms energy: -221.569775 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -711.934622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.934622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.334622 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -172.699 Base-Backbone interact. energy: -1.429 local terms energy: -199.996201 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -710.752346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.752346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352346 (E_RNA) where: Base-Base interactions energy: -402.877 where: short stacking energy: -185.507 Base-Backbone interact. energy: -1.326 local terms energy: -184.149647 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -709.960176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.960176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560176 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.218 local terms energy: -194.849135 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1006.791719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.791719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.991719 (E_RNA) where: Base-Base interactions energy: -643.255 where: short stacking energy: -259.105 Base-Backbone interact. energy: -1.205 local terms energy: -252.531884 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -974.582649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.582649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.182649 (E_RNA) where: Base-Base interactions energy: -585.967 where: short stacking energy: -263.350 Base-Backbone interact. energy: -1.082 local terms energy: -265.132977 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -75.067 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -946.862958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.862958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.462958 (E_RNA) where: Base-Base interactions energy: -556.037 where: short stacking energy: -248.900 Base-Backbone interact. energy: 2.741 local terms energy: -271.167007 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -937.945782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.945782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.545782 (E_RNA) where: Base-Base interactions energy: -575.460 where: short stacking energy: -264.777 Base-Backbone interact. energy: -1.394 local terms energy: -238.692451 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -845.415715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.415715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.815715 (E_RNA) where: Base-Base interactions energy: -484.189 where: short stacking energy: -219.555 Base-Backbone interact. energy: -1.120 local terms energy: -239.506566 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -55.312 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -784.402034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.402034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.602034 (E_RNA) where: Base-Base interactions energy: -451.483 where: short stacking energy: -202.817 Base-Backbone interact. energy: -0.250 local terms energy: -213.869712 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -749.793457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.793457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.393457 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -196.806 Base-Backbone interact. energy: -2.187 local terms energy: -211.871553 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -741.857510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.857510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.057510 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -185.577 Base-Backbone interact. energy: 1.647 local terms energy: -209.471919 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -720.310189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.310189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.910189 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -188.658 Base-Backbone interact. energy: 1.134 local terms energy: -191.063118 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -688.295043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.295043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295043 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.284 local terms energy: -192.301821 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1009.101964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.101964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.901964 (E_RNA) where: Base-Base interactions energy: -627.016 where: short stacking energy: -268.012 Base-Backbone interact. energy: -1.685 local terms energy: -265.201152 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -988.135330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.135330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.735330 (E_RNA) where: Base-Base interactions energy: -594.227 where: short stacking energy: -273.635 Base-Backbone interact. energy: -0.403 local terms energy: -271.105446 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -75.879 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -953.526933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.526933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.126933 (E_RNA) where: Base-Base interactions energy: -563.069 where: short stacking energy: -270.575 Base-Backbone interact. energy: -0.509 local terms energy: -267.549837 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -930.092540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.092540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.492540 (E_RNA) where: Base-Base interactions energy: -561.059 where: short stacking energy: -229.204 Base-Backbone interact. energy: -1.344 local terms energy: -247.089680 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -803.702467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.702467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.302467 (E_RNA) where: Base-Base interactions energy: -456.644 where: short stacking energy: -185.637 Base-Backbone interact. energy: -0.564 local terms energy: -224.094272 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -768.185485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.185485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.585485 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -201.152 Base-Backbone interact. energy: -1.149 local terms energy: -220.271518 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -764.920769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.920769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.520769 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -200.986 Base-Backbone interact. energy: 0.407 local terms energy: -219.317803 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -715.481808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.481808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681808 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -175.235 Base-Backbone interact. energy: 1.978 local terms energy: -209.412956 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -708.825075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.825075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425075 (E_RNA) where: Base-Base interactions energy: -387.969 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.227 local terms energy: -198.229053 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -685.946825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.946825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.146825 (E_RNA) where: Base-Base interactions energy: -360.708 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.292 local terms energy: -215.147355 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -989.686556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.686556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.286556 (E_RNA) where: Base-Base interactions energy: -585.839 where: short stacking energy: -251.529 Base-Backbone interact. energy: -2.616 local terms energy: -278.831682 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -990.800576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.800576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.600576 (E_RNA) where: Base-Base interactions energy: -622.100 where: short stacking energy: -263.949 Base-Backbone interact. energy: -3.002 local terms energy: -250.498496 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -946.298626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.298626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.898626 (E_RNA) where: Base-Base interactions energy: -564.641 where: short stacking energy: -260.228 Base-Backbone interact. energy: -0.206 local terms energy: -259.051207 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -925.143248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.143248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.743248 (E_RNA) where: Base-Base interactions energy: -558.839 where: short stacking energy: -241.639 Base-Backbone interact. energy: -0.563 local terms energy: -243.341376 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -788.753889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.753889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.153889 (E_RNA) where: Base-Base interactions energy: -452.871 where: short stacking energy: -211.102 Base-Backbone interact. energy: -0.836 local terms energy: -214.446436 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -813.516960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.516960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.116960 (E_RNA) where: Base-Base interactions energy: -450.319 where: short stacking energy: -205.410 Base-Backbone interact. energy: -0.476 local terms energy: -240.321345 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -771.167386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.167386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.567386 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -195.537 Base-Backbone interact. energy: 7.653 local terms energy: -216.785313 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -725.411017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.411017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011017 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -171.666 Base-Backbone interact. energy: -1.050 local terms energy: -217.264914 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -685.123203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.123203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.523203 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -154.731 Base-Backbone interact. energy: 1.383 local terms energy: -193.732969 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -674.241628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.241628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641628 (E_RNA) where: Base-Base interactions energy: -357.847 where: short stacking energy: -144.953 Base-Backbone interact. energy: -1.027 local terms energy: -194.767173 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -976.819942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.819942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.419942 (E_RNA) where: Base-Base interactions energy: -577.446 where: short stacking energy: -284.176 Base-Backbone interact. energy: -1.105 local terms energy: -275.868788 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -78.815 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -996.606680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.606680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.606680 (E_RNA) where: Base-Base interactions energy: -625.433 where: short stacking energy: -257.713 Base-Backbone interact. energy: -3.440 local terms energy: -250.733515 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -957.708443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.708443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.908443 (E_RNA) where: Base-Base interactions energy: -571.568 where: short stacking energy: -276.427 Base-Backbone interact. energy: -0.663 local terms energy: -266.677654 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -74.156 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -954.417906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.417906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.017906 (E_RNA) where: Base-Base interactions energy: -582.875 where: short stacking energy: -231.692 Base-Backbone interact. energy: -1.296 local terms energy: -247.847334 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -822.744672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.744672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.344672 (E_RNA) where: Base-Base interactions energy: -459.722 where: short stacking energy: -235.057 Base-Backbone interact. energy: -2.188 local terms energy: -238.434816 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -810.522384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.522384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.722384 (E_RNA) where: Base-Base interactions energy: -473.902 where: short stacking energy: -206.463 Base-Backbone interact. energy: -0.848 local terms energy: -216.972179 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -785.294673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.294673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.894673 (E_RNA) where: Base-Base interactions energy: -455.303 where: short stacking energy: -212.070 Base-Backbone interact. energy: -0.889 local terms energy: -206.702776 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -749.992812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.992812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.592812 (E_RNA) where: Base-Base interactions energy: -427.298 where: short stacking energy: -204.248 Base-Backbone interact. energy: 0.631 local terms energy: -200.925637 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -715.503987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.503987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103987 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -171.847 Base-Backbone interact. energy: 0.384 local terms energy: -198.944201 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -675.358238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.358238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758238 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -167.543 Base-Backbone interact. energy: 0.227 local terms energy: -171.938899 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -997.675233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.675233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.675233 (E_RNA) where: Base-Base interactions energy: -622.149 where: short stacking energy: -243.938 Base-Backbone interact. energy: 2.534 local terms energy: -261.060705 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -991.085323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.085323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.485323 (E_RNA) where: Base-Base interactions energy: -591.441 where: short stacking energy: -265.252 Base-Backbone interact. energy: 0.626 local terms energy: -279.669838 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -945.033803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.033803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.233803 (E_RNA) where: Base-Base interactions energy: -575.889 where: short stacking energy: -251.932 Base-Backbone interact. energy: -0.501 local terms energy: -249.844209 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -70.293 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -942.633189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.633189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.833189 (E_RNA) where: Base-Base interactions energy: -562.480 where: short stacking energy: -266.688 Base-Backbone interact. energy: -0.101 local terms energy: -261.252097 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -71.747 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -872.269554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.269554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.669554 (E_RNA) where: Base-Base interactions energy: -512.093 where: short stacking energy: -238.650 Base-Backbone interact. energy: -0.865 local terms energy: -238.710905 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -789.953056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.953056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.553056 (E_RNA) where: Base-Base interactions energy: -447.919 where: short stacking energy: -190.111 Base-Backbone interact. energy: -1.280 local terms energy: -218.354578 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -778.677404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.677404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.077404 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -201.783 Base-Backbone interact. energy: 0.364 local terms energy: -229.162516 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -744.506082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.506082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.906082 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -195.081 Base-Backbone interact. energy: -0.205 local terms energy: -203.873667 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -698.835487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.835487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635487 (E_RNA) where: Base-Base interactions energy: -397.867 where: short stacking energy: -187.272 Base-Backbone interact. energy: -0.801 local terms energy: -184.968285 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -710.198124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.198124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.598124 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -177.890 Base-Backbone interact. energy: 0.837 local terms energy: -193.065381 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1031.186072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.186072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.786072 (E_RNA) where: Base-Base interactions energy: -659.916 where: short stacking energy: -256.803 Base-Backbone interact. energy: 1.197 local terms energy: -259.067135 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -999.487311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.487311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.087311 (E_RNA) where: Base-Base interactions energy: -589.512 where: short stacking energy: -278.384 Base-Backbone interact. energy: -0.559 local terms energy: -287.015715 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -84.360 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -917.483452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.483452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.683452 (E_RNA) where: Base-Base interactions energy: -541.881 where: short stacking energy: -246.630 Base-Backbone interact. energy: -1.623 local terms energy: -255.179561 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -929.628062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.628062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.028062 (E_RNA) where: Base-Base interactions energy: -557.737 where: short stacking energy: -263.793 Base-Backbone interact. energy: -0.467 local terms energy: -250.823772 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -855.388241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.388241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.588241 (E_RNA) where: Base-Base interactions energy: -483.747 where: short stacking energy: -248.158 Base-Backbone interact. energy: -0.249 local terms energy: -252.591910 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -796.240044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.240044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.640044 (E_RNA) where: Base-Base interactions energy: -466.941 where: short stacking energy: -207.170 Base-Backbone interact. energy: -0.516 local terms energy: -208.183236 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -736.520199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.520199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.520199 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -187.868 Base-Backbone interact. energy: -0.879 local terms energy: -214.901104 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -739.402640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.402640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.802640 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -182.752 Base-Backbone interact. energy: -0.824 local terms energy: -208.417013 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -692.850006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.850006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050006 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -168.047 Base-Backbone interact. energy: 0.436 local terms energy: -199.526703 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -687.150684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.150684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550684 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -176.839 Base-Backbone interact. energy: -0.722 local terms energy: -178.738721 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1005.974629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.974629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.374629 (E_RNA) where: Base-Base interactions energy: -604.656 where: short stacking energy: -281.855 Base-Backbone interact. energy: 1.366 local terms energy: -282.085029 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -78.152 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1015.819182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.819182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.619182 (E_RNA) where: Base-Base interactions energy: -638.778 where: short stacking energy: -252.013 Base-Backbone interact. energy: -1.461 local terms energy: -260.379904 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -64.671 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -955.130208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.130208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.730208 (E_RNA) where: Base-Base interactions energy: -563.680 where: short stacking energy: -251.232 Base-Backbone interact. energy: -0.383 local terms energy: -268.667157 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -74.231 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -909.201045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.201045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.801045 (E_RNA) where: Base-Base interactions energy: -541.615 where: short stacking energy: -232.036 Base-Backbone interact. energy: 2.621 local terms energy: -247.807242 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -828.381323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.381323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.981323 (E_RNA) where: Base-Base interactions energy: -465.853 where: short stacking energy: -215.589 Base-Backbone interact. energy: -1.900 local terms energy: -238.227963 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -811.533235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.533235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.133235 (E_RNA) where: Base-Base interactions energy: -462.839 where: short stacking energy: -198.552 Base-Backbone interact. energy: -0.319 local terms energy: -225.974594 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -740.840921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.840921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.040921 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -191.402 Base-Backbone interact. energy: 0.152 local terms energy: -195.785878 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -741.225323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.225323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.625323 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -195.173 Base-Backbone interact. energy: 0.217 local terms energy: -209.473648 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -704.621308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.621308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021308 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -171.765 Base-Backbone interact. energy: -1.754 local terms energy: -207.908260 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -721.536460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.536460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736460 (E_RNA) where: Base-Base interactions energy: -397.644 where: short stacking energy: -175.079 Base-Backbone interact. energy: 2.637 local terms energy: -207.729736 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -999.977967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.977967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.577967 (E_RNA) where: Base-Base interactions energy: -613.658 where: short stacking energy: -272.517 Base-Backbone interact. energy: -0.332 local terms energy: -263.588192 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -978.238677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.238677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.638677 (E_RNA) where: Base-Base interactions energy: -582.716 where: short stacking energy: -267.721 Base-Backbone interact. energy: -0.194 local terms energy: -274.728644 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -983.803449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.803449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.603449 (E_RNA) where: Base-Base interactions energy: -621.454 where: short stacking energy: -251.009 Base-Backbone interact. energy: 4.455 local terms energy: -251.604560 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -902.601625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.601625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.201625 (E_RNA) where: Base-Base interactions energy: -535.503 where: short stacking energy: -236.919 Base-Backbone interact. energy: -2.451 local terms energy: -242.247810 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -56.866 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -822.550300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.550300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.550300 (E_RNA) where: Base-Base interactions energy: -475.423 where: short stacking energy: -226.708 Base-Backbone interact. energy: -0.266 local terms energy: -229.860872 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -811.341320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.341320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.941320 (E_RNA) where: Base-Base interactions energy: -461.665 where: short stacking energy: -216.196 Base-Backbone interact. energy: 4.279 local terms energy: -240.555362 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -773.070231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.070231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.670231 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -199.891 Base-Backbone interact. energy: -0.006 local terms energy: -236.516939 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -720.291146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.291146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.491146 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.311 local terms energy: -217.520860 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -715.333467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.333467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.733467 (E_RNA) where: Base-Base interactions energy: -388.373 where: short stacking energy: -169.173 Base-Backbone interact. energy: 1.664 local terms energy: -208.024405 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -662.893099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.893099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.893099 (E_RNA) where: Base-Base interactions energy: -361.677 where: short stacking energy: -165.062 Base-Backbone interact. energy: 1.926 local terms energy: -186.142251 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1006.135710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.135710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.535710 (E_RNA) where: Base-Base interactions energy: -605.702 where: short stacking energy: -286.227 Base-Backbone interact. energy: -0.246 local terms energy: -279.587998 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -79.557 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -993.342750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.342750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.942750 (E_RNA) where: Base-Base interactions energy: -593.431 where: short stacking energy: -284.811 Base-Backbone interact. energy: -0.182 local terms energy: -277.330202 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -81.600 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -976.489119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.489119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.089119 (E_RNA) where: Base-Base interactions energy: -620.718 where: short stacking energy: -250.462 Base-Backbone interact. energy: -2.190 local terms energy: -240.180655 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -914.739779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.739779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.139779 (E_RNA) where: Base-Base interactions energy: -546.041 where: short stacking energy: -228.891 Base-Backbone interact. energy: -1.965 local terms energy: -246.133917 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -804.333364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.333364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.933364 (E_RNA) where: Base-Base interactions energy: -450.161 where: short stacking energy: -211.166 Base-Backbone interact. energy: -0.092 local terms energy: -231.680670 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -795.456868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.456868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.056868 (E_RNA) where: Base-Base interactions energy: -441.982 where: short stacking energy: -183.513 Base-Backbone interact. energy: 0.941 local terms energy: -232.016133 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -765.713112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.713112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.313112 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -185.831 Base-Backbone interact. energy: 0.569 local terms energy: -218.163841 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -730.980015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.980015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.580015 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -186.987 Base-Backbone interact. energy: 0.019 local terms energy: -209.897616 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -714.469126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.469126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869126 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -184.534 Base-Backbone interact. energy: 1.281 local terms energy: -193.515086 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -670.245270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.245270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.245270 (E_RNA) where: Base-Base interactions energy: -356.421 where: short stacking energy: -143.961 Base-Backbone interact. energy: 1.757 local terms energy: -198.581532 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -999.439873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.439873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.039873 (E_RNA) where: Base-Base interactions energy: -593.677 where: short stacking energy: -268.996 Base-Backbone interact. energy: -0.844 local terms energy: -282.518923 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -994.848291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.848291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.648291 (E_RNA) where: Base-Base interactions energy: -621.721 where: short stacking energy: -251.181 Base-Backbone interact. energy: 2.150 local terms energy: -260.076494 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -962.263087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.263087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.863087 (E_RNA) where: Base-Base interactions energy: -575.058 where: short stacking energy: -261.873 Base-Backbone interact. energy: -0.271 local terms energy: -264.533308 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -73.497 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -921.603798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.603798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.003798 (E_RNA) where: Base-Base interactions energy: -552.337 where: short stacking energy: -246.716 Base-Backbone interact. energy: -0.728 local terms energy: -247.939604 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -795.889869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.889869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.489869 (E_RNA) where: Base-Base interactions energy: -456.052 where: short stacking energy: -232.611 Base-Backbone interact. energy: -0.583 local terms energy: -216.854863 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -797.448353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.448353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.048353 (E_RNA) where: Base-Base interactions energy: -453.810 where: short stacking energy: -186.171 Base-Backbone interact. energy: -2.795 local terms energy: -218.444059 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -756.525916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.525916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.125916 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -199.928 Base-Backbone interact. energy: 1.449 local terms energy: -217.836366 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -717.229046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.229046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829046 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -181.587 Base-Backbone interact. energy: -0.242 local terms energy: -201.515716 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -719.225551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.225551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225551 (E_RNA) where: Base-Base interactions energy: -391.591 where: short stacking energy: -187.491 Base-Backbone interact. energy: 0.066 local terms energy: -210.700484 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -678.393579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.393579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.593579 (E_RNA) where: Base-Base interactions energy: -384.766 where: short stacking energy: -174.008 Base-Backbone interact. energy: 5.441 local terms energy: -180.268096 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1001.169906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.169906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.569906 (E_RNA) where: Base-Base interactions energy: -587.706 where: short stacking energy: -264.215 Base-Backbone interact. energy: -1.641 local terms energy: -291.223597 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -78.290 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1001.859690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.859690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.859690 (E_RNA) where: Base-Base interactions energy: -629.003 where: short stacking energy: -244.332 Base-Backbone interact. energy: 1.829 local terms energy: -257.685584 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -968.762576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.762576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.162576 (E_RNA) where: Base-Base interactions energy: -584.132 where: short stacking energy: -258.182 Base-Backbone interact. energy: 1.603 local terms energy: -265.634262 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -76.490 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -937.505571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.505571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.905571 (E_RNA) where: Base-Base interactions energy: -562.631 where: short stacking energy: -244.633 Base-Backbone interact. energy: -0.339 local terms energy: -253.935388 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -801.428567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.428567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.828567 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -217.900 Base-Backbone interact. energy: 0.811 local terms energy: -237.964013 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -780.089990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.089990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.689990 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -195.496 Base-Backbone interact. energy: -0.514 local terms energy: -233.371735 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -761.719169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.719169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.119169 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -205.236 Base-Backbone interact. energy: -0.917 local terms energy: -207.659897 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -732.741040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.741040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.941040 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -179.326 Base-Backbone interact. energy: 0.096 local terms energy: -202.581823 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -735.453516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.453516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.653516 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -179.422 Base-Backbone interact. energy: -0.160 local terms energy: -214.934899 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -700.590737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.590737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190737 (E_RNA) where: Base-Base interactions energy: -378.370 where: short stacking energy: -181.063 Base-Backbone interact. energy: -1.024 local terms energy: -198.796520 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1014.766898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.766898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.366898 (E_RNA) where: Base-Base interactions energy: -615.535 where: short stacking energy: -278.399 Base-Backbone interact. energy: -1.379 local terms energy: -275.453274 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1010.630983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.630983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.430983 (E_RNA) where: Base-Base interactions energy: -641.237 where: short stacking energy: -257.866 Base-Backbone interact. energy: -2.336 local terms energy: -251.858196 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -930.552932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.552932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.752932 (E_RNA) where: Base-Base interactions energy: -560.049 where: short stacking energy: -262.067 Base-Backbone interact. energy: -0.264 local terms energy: -251.439683 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -74.503 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -949.131769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.131769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.731769 (E_RNA) where: Base-Base interactions energy: -564.255 where: short stacking energy: -253.937 Base-Backbone interact. energy: 0.171 local terms energy: -262.648054 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -74.971 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -788.155465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.155465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.555465 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -190.431 Base-Backbone interact. energy: -0.204 local terms energy: -231.625827 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -747.882490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.882490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.482490 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -185.948 Base-Backbone interact. energy: 2.194 local terms energy: -216.249815 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -772.406488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.406488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.806488 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -179.777 Base-Backbone interact. energy: -1.079 local terms energy: -229.858236 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -740.370778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.370778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.970778 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -185.392 Base-Backbone interact. energy: -0.222 local terms energy: -225.579468 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -719.759895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.759895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.159895 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -179.539 Base-Backbone interact. energy: -1.791 local terms energy: -208.252581 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -650.406450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.406450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.806450 (E_RNA) where: Base-Base interactions energy: -344.212 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.688 local terms energy: -184.905731 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -998.580623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.580623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.980623 (E_RNA) where: Base-Base interactions energy: -592.705 where: short stacking energy: -268.931 Base-Backbone interact. energy: 0.624 local terms energy: -285.898919 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -82.804 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -997.754821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.754821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.754821 (E_RNA) where: Base-Base interactions energy: -624.953 where: short stacking energy: -250.472 Base-Backbone interact. energy: -0.811 local terms energy: -254.990895 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -974.398370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.398370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.798370 (E_RNA) where: Base-Base interactions energy: -587.353 where: short stacking energy: -257.700 Base-Backbone interact. energy: -1.622 local terms energy: -264.822767 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -74.404 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -935.943490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.943490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.343490 (E_RNA) where: Base-Base interactions energy: -558.718 where: short stacking energy: -252.110 Base-Backbone interact. energy: 0.569 local terms energy: -257.194960 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -814.210553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.210553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.610553 (E_RNA) where: Base-Base interactions energy: -448.708 where: short stacking energy: -197.884 Base-Backbone interact. energy: 1.404 local terms energy: -246.306772 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -60.932 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -774.540504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.540504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.940504 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -196.638 Base-Backbone interact. energy: -0.405 local terms energy: -234.647998 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -759.440967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.440967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.840967 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -199.195 Base-Backbone interact. energy: -1.132 local terms energy: -214.408401 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -763.716256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.716256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.916256 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -204.870 Base-Backbone interact. energy: -2.364 local terms energy: -225.037167 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -705.038662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.038662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438662 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -172.796 Base-Backbone interact. energy: -1.968 local terms energy: -183.738149 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -663.223562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.223562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.623562 (E_RNA) where: Base-Base interactions energy: -362.605 where: short stacking energy: -148.872 Base-Backbone interact. energy: -1.911 local terms energy: -178.107450 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1011.546583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.546583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.146583 (E_RNA) where: Base-Base interactions energy: -611.230 where: short stacking energy: -278.553 Base-Backbone interact. energy: -0.888 local terms energy: -277.028655 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -81.366 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -987.475022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.475022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.275022 (E_RNA) where: Base-Base interactions energy: -617.547 where: short stacking energy: -237.146 Base-Backbone interact. energy: -1.124 local terms energy: -253.603411 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -950.220135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.220135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.620135 (E_RNA) where: Base-Base interactions energy: -573.111 where: short stacking energy: -247.351 Base-Backbone interact. energy: -1.175 local terms energy: -255.334417 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -939.264800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.264800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.664800 (E_RNA) where: Base-Base interactions energy: -560.353 where: short stacking energy: -250.581 Base-Backbone interact. energy: -0.596 local terms energy: -257.715811 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -796.819685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.819685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.419685 (E_RNA) where: Base-Base interactions energy: -450.624 where: short stacking energy: -201.544 Base-Backbone interact. energy: 2.648 local terms energy: -226.443558 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -771.037974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.037974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.637974 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -200.210 Base-Backbone interact. energy: -0.254 local terms energy: -222.046974 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -57.345 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -748.463266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.463266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.063266 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -187.929 Base-Backbone interact. energy: 0.425 local terms energy: -214.370341 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -757.331726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.331726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.731726 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -192.472 Base-Backbone interact. energy: 3.608 local terms energy: -212.429397 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -722.953764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.953764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153764 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -180.571 Base-Backbone interact. energy: -0.679 local terms energy: -204.221034 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -653.972828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.972828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.172828 (E_RNA) where: Base-Base interactions energy: -362.730 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.837 local terms energy: -171.605883 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -998.308853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.308853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.908853 (E_RNA) where: Base-Base interactions energy: -638.590 where: short stacking energy: -246.161 Base-Backbone interact. energy: -1.278 local terms energy: -245.040989 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1005.447659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.447659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.047659 (E_RNA) where: Base-Base interactions energy: -602.787 where: short stacking energy: -282.391 Base-Backbone interact. energy: -0.331 local terms energy: -279.928920 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -43.144 tors. eta vs tors. theta energy: -80.215 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -946.829699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.829699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.029699 (E_RNA) where: Base-Base interactions energy: -566.967 where: short stacking energy: -240.652 Base-Backbone interact. energy: 4.871 local terms energy: -265.933188 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -65.673 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -925.765500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.765500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.965500 (E_RNA) where: Base-Base interactions energy: -543.880 where: short stacking energy: -243.403 Base-Backbone interact. energy: -0.682 local terms energy: -262.403255 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -68.346 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -823.388695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.388695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.988695 (E_RNA) where: Base-Base interactions energy: -461.468 where: short stacking energy: -218.714 Base-Backbone interact. energy: 4.142 local terms energy: -243.662769 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -768.322911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.322911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.522911 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -194.184 Base-Backbone interact. energy: 1.354 local terms energy: -221.644293 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -767.578398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.578398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.178398 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -208.384 Base-Backbone interact. energy: -0.738 local terms energy: -221.129905 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -730.841025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.841025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.041025 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -167.484 Base-Backbone interact. energy: -1.717 local terms energy: -209.349693 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -702.757738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.757738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.157738 (E_RNA) where: Base-Base interactions energy: -381.400 where: short stacking energy: -172.906 Base-Backbone interact. energy: 1.304 local terms energy: -202.061789 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -649.129283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.129283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.329283 (E_RNA) where: Base-Base interactions energy: -359.734 where: short stacking energy: -153.918 Base-Backbone interact. energy: 2.452 local terms energy: -173.047451 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1011.286318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.286318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.286318 (E_RNA) where: Base-Base interactions energy: -641.447 where: short stacking energy: -261.669 Base-Backbone interact. energy: -1.016 local terms energy: -251.824087 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -989.567612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.567612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.167612 (E_RNA) where: Base-Base interactions energy: -603.657 where: short stacking energy: -252.233 Base-Backbone interact. energy: -0.326 local terms energy: -263.184613 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -993.326545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.326545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.926545 (E_RNA) where: Base-Base interactions energy: -596.948 where: short stacking energy: -265.748 Base-Backbone interact. energy: 1.643 local terms energy: -275.622252 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -76.704 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -915.072396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.072396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.672396 (E_RNA) where: Base-Base interactions energy: -557.235 where: short stacking energy: -251.208 Base-Backbone interact. energy: -1.345 local terms energy: -234.093337 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -65.970 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -839.338159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.338159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.938159 (E_RNA) where: Base-Base interactions energy: -482.280 where: short stacking energy: -224.329 Base-Backbone interact. energy: -0.628 local terms energy: -234.030220 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -795.685413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.685413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.285413 (E_RNA) where: Base-Base interactions energy: -450.988 where: short stacking energy: -208.054 Base-Backbone interact. energy: -0.675 local terms energy: -221.622401 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -762.260944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.260944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.860944 (E_RNA) where: Base-Base interactions energy: -422.518 where: short stacking energy: -201.607 Base-Backbone interact. energy: -0.291 local terms energy: -217.052276 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -709.664538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.664538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.864538 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -183.903 Base-Backbone interact. energy: 0.397 local terms energy: -195.657191 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -687.835055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.835055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835055 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.083 local terms energy: -199.354729 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -667.733812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.733812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.133812 (E_RNA) where: Base-Base interactions energy: -363.470 where: short stacking energy: -142.593 Base-Backbone interact. energy: 0.948 local terms energy: -184.611500 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1007.585041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.585041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.385041 (E_RNA) where: Base-Base interactions energy: -639.465 where: short stacking energy: -252.483 Base-Backbone interact. energy: -0.114 local terms energy: -252.806434 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -979.668685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.668685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.268685 (E_RNA) where: Base-Base interactions energy: -589.303 where: short stacking energy: -248.813 Base-Backbone interact. energy: -2.971 local terms energy: -264.994255 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -984.914082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.914082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.314082 (E_RNA) where: Base-Base interactions energy: -594.567 where: short stacking energy: -278.980 Base-Backbone interact. energy: -2.585 local terms energy: -267.162129 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -80.854 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -916.580319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.580319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.780319 (E_RNA) where: Base-Base interactions energy: -530.661 where: short stacking energy: -238.301 Base-Backbone interact. energy: -0.875 local terms energy: -266.244750 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -77.670 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -823.020941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.020941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.620941 (E_RNA) where: Base-Base interactions energy: -473.034 where: short stacking energy: -229.566 Base-Backbone interact. energy: -2.940 local terms energy: -224.647301 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -779.091338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.091338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.691338 (E_RNA) where: Base-Base interactions energy: -426.709 where: short stacking energy: -193.171 Base-Backbone interact. energy: -0.739 local terms energy: -229.243800 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -745.715654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.715654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.315654 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -196.937 Base-Backbone interact. energy: -0.366 local terms energy: -202.025546 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -723.368792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.368792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.568792 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -186.993 Base-Backbone interact. energy: -1.887 local terms energy: -200.893650 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -740.264273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.264273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.664273 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -188.284 Base-Backbone interact. energy: 5.461 local terms energy: -203.692903 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -700.707090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.707090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907090 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -174.669 Base-Backbone interact. energy: 0.602 local terms energy: -199.048247 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1018.921264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.921264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.121264 (E_RNA) where: Base-Base interactions energy: -634.755 where: short stacking energy: -261.612 Base-Backbone interact. energy: -1.131 local terms energy: -264.235362 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -983.996117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.996117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.596117 (E_RNA) where: Base-Base interactions energy: -593.663 where: short stacking energy: -252.225 Base-Backbone interact. energy: -3.236 local terms energy: -264.697264 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -68.995 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -983.496395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.496395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.896395 (E_RNA) where: Base-Base interactions energy: -590.016 where: short stacking energy: -257.120 Base-Backbone interact. energy: 0.539 local terms energy: -273.420046 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -59.128 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -79.265 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -931.686681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.686681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.086681 (E_RNA) where: Base-Base interactions energy: -559.430 where: short stacking energy: -238.282 Base-Backbone interact. energy: -1.798 local terms energy: -249.859003 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -74.151 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -798.008724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.008724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.208724 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -217.922 Base-Backbone interact. energy: -1.930 local terms energy: -239.226542 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -792.203902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.203902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.603902 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -210.168 Base-Backbone interact. energy: -0.219 local terms energy: -230.918301 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -765.431691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.431691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.631691 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -189.878 Base-Backbone interact. energy: -2.749 local terms energy: -220.648540 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -745.181201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.181201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.981201 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -201.938 Base-Backbone interact. energy: 2.344 local terms energy: -209.599621 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -714.045867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.045867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645867 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.922 local terms energy: -189.935281 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -674.911716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.911716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.511716 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -156.705 Base-Backbone interact. energy: -1.389 local terms energy: -191.330196 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1031.828636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.828636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.628636 (E_RNA) where: Base-Base interactions energy: -652.728 where: short stacking energy: -265.141 Base-Backbone interact. energy: 0.280 local terms energy: -264.179979 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -980.738986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.738986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.338986 (E_RNA) where: Base-Base interactions energy: -594.312 where: short stacking energy: -264.529 Base-Backbone interact. energy: -1.249 local terms energy: -262.778133 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -72.041 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -993.435322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.435322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.835322 (E_RNA) where: Base-Base interactions energy: -620.348 where: short stacking energy: -291.038 Base-Backbone interact. energy: -0.625 local terms energy: -251.862756 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -80.446 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -911.636849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.636849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.236849 (E_RNA) where: Base-Base interactions energy: -534.104 where: short stacking energy: -243.028 Base-Backbone interact. energy: -0.526 local terms energy: -254.607150 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -74.058 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -809.878989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.878989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.278989 (E_RNA) where: Base-Base interactions energy: -463.578 where: short stacking energy: -220.595 Base-Backbone interact. energy: 4.392 local terms energy: -230.092517 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -775.727241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.727241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.327241 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -197.145 Base-Backbone interact. energy: -1.452 local terms energy: -228.765477 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -782.140448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.140448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.540448 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -202.741 Base-Backbone interact. energy: -0.521 local terms energy: -222.951353 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -750.450118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.450118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.850118 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -178.020 Base-Backbone interact. energy: -1.534 local terms energy: -227.069529 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -694.074110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.074110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474110 (E_RNA) where: Base-Base interactions energy: -385.639 where: short stacking energy: -159.201 Base-Backbone interact. energy: -2.611 local terms energy: -185.224408 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -689.291573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.291573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291573 (E_RNA) where: Base-Base interactions energy: -378.468 where: short stacking energy: -162.379 Base-Backbone interact. energy: -1.321 local terms energy: -192.502315 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1019.097915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.097915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.897915 (E_RNA) where: Base-Base interactions energy: -640.179 where: short stacking energy: -260.984 Base-Backbone interact. energy: -2.437 local terms energy: -261.282486 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1009.171471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.171471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.571471 (E_RNA) where: Base-Base interactions energy: -602.776 where: short stacking energy: -270.415 Base-Backbone interact. energy: -0.109 local terms energy: -285.686834 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -975.247846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.247846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.847846 (E_RNA) where: Base-Base interactions energy: -605.124 where: short stacking energy: -256.275 Base-Backbone interact. energy: -1.816 local terms energy: -245.907309 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -911.598528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.598528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.998528 (E_RNA) where: Base-Base interactions energy: -529.879 where: short stacking energy: -242.580 Base-Backbone interact. energy: 0.528 local terms energy: -261.647231 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -850.379088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.379088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.579088 (E_RNA) where: Base-Base interactions energy: -484.998 where: short stacking energy: -235.977 Base-Backbone interact. energy: -0.258 local terms energy: -246.323221 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -770.012104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.012104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.612104 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -208.633 Base-Backbone interact. energy: -0.482 local terms energy: -213.324803 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -747.546938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.546938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.346938 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -184.008 Base-Backbone interact. energy: -1.253 local terms energy: -220.059038 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -712.133225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.133225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.733225 (E_RNA) where: Base-Base interactions energy: -389.034 where: short stacking energy: -178.793 Base-Backbone interact. energy: -1.527 local terms energy: -199.171583 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -727.235318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.235318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235318 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -183.312 Base-Backbone interact. energy: -0.004 local terms energy: -185.812759 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -694.786939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.786939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986939 (E_RNA) where: Base-Base interactions energy: -384.515 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.554 local terms energy: -190.917277 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1024.669392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.669392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.269392 (E_RNA) where: Base-Base interactions energy: -622.763 where: short stacking energy: -293.126 Base-Backbone interact. energy: -0.422 local terms energy: -279.084529 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -85.366 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1017.771350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.771350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.771350 (E_RNA) where: Base-Base interactions energy: -653.566 where: short stacking energy: -251.512 Base-Backbone interact. energy: -3.123 local terms energy: -244.081710 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -59.064 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -959.476764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.476764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.676764 (E_RNA) where: Base-Base interactions energy: -572.267 where: short stacking energy: -251.106 Base-Backbone interact. energy: -1.319 local terms energy: -267.091274 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -913.354718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.354718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.754718 (E_RNA) where: Base-Base interactions energy: -539.592 where: short stacking energy: -240.275 Base-Backbone interact. energy: -0.250 local terms energy: -252.912675 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -833.838742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.838742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.838742 (E_RNA) where: Base-Base interactions energy: -466.489 where: short stacking energy: -213.015 Base-Backbone interact. energy: -0.490 local terms energy: -249.859236 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -762.238418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.238418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.438418 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -198.937 Base-Backbone interact. energy: -1.822 local terms energy: -217.704922 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -735.907514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.907514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.907514 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -204.291 Base-Backbone interact. energy: -0.365 local terms energy: -202.502371 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -724.738331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.738331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.138331 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -191.348 Base-Backbone interact. energy: -0.676 local terms energy: -198.632515 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -725.806651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.806651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.206651 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.414 local terms energy: -208.002421 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -713.196393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.196393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.596393 (E_RNA) where: Base-Base interactions energy: -409.807 where: short stacking energy: -182.418 Base-Backbone interact. energy: -0.503 local terms energy: -182.286845 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1002.657116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.657116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.057116 (E_RNA) where: Base-Base interactions energy: -600.418 where: short stacking energy: -271.440 Base-Backbone interact. energy: -0.232 local terms energy: -281.407189 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -80.039 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -990.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.532776 (E_RNA) where: Base-Base interactions energy: -633.461 where: short stacking energy: -257.536 Base-Backbone interact. energy: 0.035 local terms energy: -240.106050 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -964.722355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.722355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.722355 (E_RNA) where: Base-Base interactions energy: -591.766 where: short stacking energy: -259.748 Base-Backbone interact. energy: -1.690 local terms energy: -254.267185 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -59.752 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -72.555 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -933.214650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.214650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.814650 (E_RNA) where: Base-Base interactions energy: -558.269 where: short stacking energy: -248.034 Base-Backbone interact. energy: 0.231 local terms energy: -252.776004 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -872.357698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.357698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.957698 (E_RNA) where: Base-Base interactions energy: -498.051 where: short stacking energy: -223.347 Base-Backbone interact. energy: -0.484 local terms energy: -251.422595 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -761.057316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.057316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.457316 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -191.237 Base-Backbone interact. energy: -0.200 local terms energy: -224.981884 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -744.367551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.367551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.967551 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -199.966 Base-Backbone interact. energy: -0.095 local terms energy: -206.543198 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -726.298831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.298831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498831 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -196.735 Base-Backbone interact. energy: -1.095 local terms energy: -200.864988 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -683.429555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.429555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.629555 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -178.748 Base-Backbone interact. energy: -0.199 local terms energy: -179.866528 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -672.463737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.463737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.063737 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -150.779 Base-Backbone interact. energy: 0.853 local terms energy: -178.465196 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1012.797774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.797774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.197774 (E_RNA) where: Base-Base interactions energy: -614.152 where: short stacking energy: -274.858 Base-Backbone interact. energy: -1.819 local terms energy: -276.226912 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1006.596329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.596329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.796329 (E_RNA) where: Base-Base interactions energy: -638.790 where: short stacking energy: -252.447 Base-Backbone interact. energy: -1.813 local terms energy: -247.193203 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -954.167650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.167650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.567650 (E_RNA) where: Base-Base interactions energy: -568.636 where: short stacking energy: -256.196 Base-Backbone interact. energy: -0.670 local terms energy: -264.261473 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -941.643447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.643447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.243447 (E_RNA) where: Base-Base interactions energy: -556.080 where: short stacking energy: -249.597 Base-Backbone interact. energy: -1.457 local terms energy: -261.706532 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -71.637 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -850.992066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.992066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.592066 (E_RNA) where: Base-Base interactions energy: -484.487 where: short stacking energy: -218.377 Base-Backbone interact. energy: -0.742 local terms energy: -243.363339 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -756.709112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.709112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.109112 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -203.069 Base-Backbone interact. energy: -1.173 local terms energy: -201.512484 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -783.218273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.218273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.818273 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -207.116 Base-Backbone interact. energy: -0.585 local terms energy: -217.749026 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -714.522971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.522971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122971 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -176.937 Base-Backbone interact. energy: -0.056 local terms energy: -196.807872 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -693.802197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.802197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002197 (E_RNA) where: Base-Base interactions energy: -388.904 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.324 local terms energy: -185.774056 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -669.796470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.796470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.996470 (E_RNA) where: Base-Base interactions energy: -371.574 where: short stacking energy: -161.813 Base-Backbone interact. energy: -1.864 local terms energy: -177.559005 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1020.655700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.655700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.255700 (E_RNA) where: Base-Base interactions energy: -614.697 where: short stacking energy: -283.501 Base-Backbone interact. energy: -0.522 local terms energy: -283.037046 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -999.297496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.297496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.497496 (E_RNA) where: Base-Base interactions energy: -622.830 where: short stacking energy: -244.965 Base-Backbone interact. energy: -2.582 local terms energy: -264.085543 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -966.178522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.178522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.778522 (E_RNA) where: Base-Base interactions energy: -584.300 where: short stacking energy: -264.502 Base-Backbone interact. energy: -1.791 local terms energy: -257.687336 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -67.699 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -907.158263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.158263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.358263 (E_RNA) where: Base-Base interactions energy: -524.401 where: short stacking energy: -242.493 Base-Backbone interact. energy: -0.930 local terms energy: -263.027801 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -825.088847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.088847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.288847 (E_RNA) where: Base-Base interactions energy: -474.747 where: short stacking energy: -225.057 Base-Backbone interact. energy: -0.536 local terms energy: -231.006150 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -783.724252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.724252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.324252 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -202.877 Base-Backbone interact. energy: 0.409 local terms energy: -247.222119 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -755.742045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.742045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.142045 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -201.584 Base-Backbone interact. energy: -0.362 local terms energy: -218.703895 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -716.368422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.368422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968422 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.132 local terms energy: -207.600239 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -694.653726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.653726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.053726 (E_RNA) where: Base-Base interactions energy: -377.548 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.317 local terms energy: -196.187998 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -667.403762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.403762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.003762 (E_RNA) where: Base-Base interactions energy: -364.724 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.052 local terms energy: -180.227257 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1015.733534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.733534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.933534 (E_RNA) where: Base-Base interactions energy: -615.581 where: short stacking energy: -286.427 Base-Backbone interact. energy: -0.243 local terms energy: -281.108766 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -84.249 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -995.124726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.124726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.924726 (E_RNA) where: Base-Base interactions energy: -632.816 where: short stacking energy: -254.477 Base-Backbone interact. energy: 1.172 local terms energy: -248.280766 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -963.491466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.491466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.691466 (E_RNA) where: Base-Base interactions energy: -572.867 where: short stacking energy: -260.892 Base-Backbone interact. energy: -1.812 local terms energy: -270.011757 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -73.802 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -946.421598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.421598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.021598 (E_RNA) where: Base-Base interactions energy: -568.470 where: short stacking energy: -248.964 Base-Backbone interact. energy: -0.338 local terms energy: -255.213009 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -69.204 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -820.212500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.212500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.812500 (E_RNA) where: Base-Base interactions energy: -469.312 where: short stacking energy: -216.857 Base-Backbone interact. energy: -0.656 local terms energy: -227.844832 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -786.565012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.565012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.165012 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -219.465 Base-Backbone interact. energy: -0.722 local terms energy: -228.087274 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -56.280 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -766.119851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.119851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.719851 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -202.060 Base-Backbone interact. energy: 0.867 local terms energy: -213.903064 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -737.358549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.358549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.558549 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -195.126 Base-Backbone interact. energy: -0.977 local terms energy: -195.602326 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -700.273437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.273437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273437 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -186.599 Base-Backbone interact. energy: 0.819 local terms energy: -183.586768 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -689.180371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.180371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.380371 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -181.107 Base-Backbone interact. energy: -0.473 local terms energy: -177.205828 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1023.013377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.013377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.413377 (E_RNA) where: Base-Base interactions energy: -619.877 where: short stacking energy: -284.358 Base-Backbone interact. energy: -1.277 local terms energy: -281.259277 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -999.508569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.508569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.908569 (E_RNA) where: Base-Base interactions energy: -627.825 where: short stacking energy: -251.270 Base-Backbone interact. energy: -2.903 local terms energy: -257.181178 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -977.892026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.892026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.492026 (E_RNA) where: Base-Base interactions energy: -571.748 where: short stacking energy: -250.431 Base-Backbone interact. energy: -1.391 local terms energy: -282.353201 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -75.432 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -925.961539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.961539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.561539 (E_RNA) where: Base-Base interactions energy: -543.040 where: short stacking energy: -240.282 Base-Backbone interact. energy: -3.172 local terms energy: -257.350180 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -68.918 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -834.860165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.860165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.460165 (E_RNA) where: Base-Base interactions energy: -475.825 where: short stacking energy: -223.230 Base-Backbone interact. energy: -0.220 local terms energy: -236.415221 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -754.612190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.612190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.812190 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.589 local terms energy: -212.718027 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -770.011985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.011985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.211985 (E_RNA) where: Base-Base interactions energy: -419.098 where: short stacking energy: -195.560 Base-Backbone interact. energy: -0.205 local terms energy: -231.908793 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -732.852783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.852783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452783 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -176.846 Base-Backbone interact. energy: 0.706 local terms energy: -214.135952 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -714.890851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.890851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290851 (E_RNA) where: Base-Base interactions energy: -390.935 where: short stacking energy: -164.514 Base-Backbone interact. energy: 1.167 local terms energy: -204.523544 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -688.612284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.612284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012284 (E_RNA) where: Base-Base interactions energy: -375.368 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.517 local terms energy: -192.127778 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1014.189809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.189809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.589809 (E_RNA) where: Base-Base interactions energy: -612.268 where: short stacking energy: -279.695 Base-Backbone interact. energy: -1.539 local terms energy: -279.782629 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -82.391 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -988.470068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.470068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.070068 (E_RNA) where: Base-Base interactions energy: -625.121 where: short stacking energy: -250.574 Base-Backbone interact. energy: -1.765 local terms energy: -248.183905 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -970.197824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.197824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.797824 (E_RNA) where: Base-Base interactions energy: -584.465 where: short stacking energy: -252.092 Base-Backbone interact. energy: 0.047 local terms energy: -263.380126 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -75.152 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -928.347679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.347679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.947679 (E_RNA) where: Base-Base interactions energy: -555.561 where: short stacking energy: -256.532 Base-Backbone interact. energy: -3.959 local terms energy: -246.427577 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -799.998078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.998078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.198078 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -206.363 Base-Backbone interact. energy: 0.231 local terms energy: -243.288810 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -804.692421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.692421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.292421 (E_RNA) where: Base-Base interactions energy: -446.170 where: short stacking energy: -206.946 Base-Backbone interact. energy: -0.677 local terms energy: -235.445101 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -740.699004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.699004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.099004 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -186.788 Base-Backbone interact. energy: 2.629 local terms energy: -206.702331 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -736.086948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.086948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.486948 (E_RNA) where: Base-Base interactions energy: -392.251 where: short stacking energy: -181.295 Base-Backbone interact. energy: 0.826 local terms energy: -224.061799 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -692.876615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.876615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276615 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -161.212 Base-Backbone interact. energy: -1.732 local terms energy: -194.196391 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -679.461935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.461935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861935 (E_RNA) where: Base-Base interactions energy: -366.614 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.179 local terms energy: -192.069091 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1018.037258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.037258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.637258 (E_RNA) where: Base-Base interactions energy: -604.369 where: short stacking energy: -277.091 Base-Backbone interact. energy: -1.783 local terms energy: -289.485596 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -74.353 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -996.555981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.555981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.555981 (E_RNA) where: Base-Base interactions energy: -632.627 where: short stacking energy: -249.384 Base-Backbone interact. energy: -2.803 local terms energy: -244.126516 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -958.914812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.914812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.514812 (E_RNA) where: Base-Base interactions energy: -571.762 where: short stacking energy: -254.717 Base-Backbone interact. energy: -0.537 local terms energy: -264.215939 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -943.603826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.603826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.803826 (E_RNA) where: Base-Base interactions energy: -558.607 where: short stacking energy: -239.316 Base-Backbone interact. energy: -2.606 local terms energy: -263.590570 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -71.534 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -795.957205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.957205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.357205 (E_RNA) where: Base-Base interactions energy: -434.819 where: short stacking energy: -217.670 Base-Backbone interact. energy: -0.082 local terms energy: -240.456414 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -788.388323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.388323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.588323 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -218.569 Base-Backbone interact. energy: -0.267 local terms energy: -233.601695 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -757.379017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.379017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.979017 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -199.187 Base-Backbone interact. energy: -0.340 local terms energy: -217.249637 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -730.513434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.513434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113434 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -174.940 Base-Backbone interact. energy: 3.063 local terms energy: -204.197261 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -697.002739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.002739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402739 (E_RNA) where: Base-Base interactions energy: -395.502 where: short stacking energy: -164.082 Base-Backbone interact. energy: 0.921 local terms energy: -181.822120 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -688.289898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.289898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289898 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -172.268 Base-Backbone interact. energy: 1.018 local terms energy: -182.771453 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1016.528954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.528954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.928954 (E_RNA) where: Base-Base interactions energy: -618.570 where: short stacking energy: -275.833 Base-Backbone interact. energy: -0.707 local terms energy: -276.651911 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -981.897618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.897618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.897618 (E_RNA) where: Base-Base interactions energy: -622.166 where: short stacking energy: -244.209 Base-Backbone interact. energy: 0.453 local terms energy: -243.184732 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -980.431857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.431857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.431857 (E_RNA) where: Base-Base interactions energy: -580.263 where: short stacking energy: -256.067 Base-Backbone interact. energy: -2.395 local terms energy: -280.773921 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -933.676441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.676441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.076441 (E_RNA) where: Base-Base interactions energy: -555.740 where: short stacking energy: -242.879 Base-Backbone interact. energy: -0.688 local terms energy: -256.648661 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -840.084808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.084808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.484808 (E_RNA) where: Base-Base interactions energy: -476.507 where: short stacking energy: -230.566 Base-Backbone interact. energy: -0.422 local terms energy: -242.556069 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -769.502450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.502450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.102450 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -192.209 Base-Backbone interact. energy: -0.073 local terms energy: -221.653886 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -734.877897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.877897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.277897 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -174.931 Base-Backbone interact. energy: -1.614 local terms energy: -220.105781 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -739.083124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.083124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.683124 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -166.208 Base-Backbone interact. energy: -1.007 local terms energy: -223.917020 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -714.889805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.889805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489805 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -180.559 Base-Backbone interact. energy: 1.660 local terms energy: -195.407157 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -694.777923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.777923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.177923 (E_RNA) where: Base-Base interactions energy: -383.719 where: short stacking energy: -154.853 Base-Backbone interact. energy: 0.012 local terms energy: -190.471152 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1028.896941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.896941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.496941 (E_RNA) where: Base-Base interactions energy: -628.441 where: short stacking energy: -296.492 Base-Backbone interact. energy: -1.123 local terms energy: -276.933314 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -82.950 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1003.536671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.536671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.536671 (E_RNA) where: Base-Base interactions energy: -634.066 where: short stacking energy: -255.813 Base-Backbone interact. energy: -2.437 local terms energy: -250.033517 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -978.150459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.150459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.550459 (E_RNA) where: Base-Base interactions energy: -590.705 where: short stacking energy: -266.874 Base-Backbone interact. energy: -1.749 local terms energy: -265.096160 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -45.452 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -935.601808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.601808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.201808 (E_RNA) where: Base-Base interactions energy: -557.208 where: short stacking energy: -256.686 Base-Backbone interact. energy: -1.760 local terms energy: -254.233474 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -839.184474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.184474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.384474 (E_RNA) where: Base-Base interactions energy: -482.963 where: short stacking energy: -248.143 Base-Backbone interact. energy: -1.058 local terms energy: -236.363628 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -788.576444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.576444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.176445 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -202.965 Base-Backbone interact. energy: -0.469 local terms energy: -229.985074 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -760.424134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.424134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.024134 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -207.883 Base-Backbone interact. energy: -0.000 local terms energy: -217.505236 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -749.805966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.805966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.205966 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -189.550 Base-Backbone interact. energy: 0.105 local terms energy: -189.290556 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -702.094131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.094131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.494131 (E_RNA) where: Base-Base interactions energy: -389.209 where: short stacking energy: -172.165 Base-Backbone interact. energy: -1.532 local terms energy: -190.752980 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -653.211521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.211521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.811521 (E_RNA) where: Base-Base interactions energy: -352.805 where: short stacking energy: -143.638 Base-Backbone interact. energy: 0.763 local terms energy: -178.769827 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1025.575107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.575107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.175107 (E_RNA) where: Base-Base interactions energy: -614.509 where: short stacking energy: -279.675 Base-Backbone interact. energy: -1.695 local terms energy: -286.970753 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -983.530938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.530938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.730938 (E_RNA) where: Base-Base interactions energy: -616.606 where: short stacking energy: -250.124 Base-Backbone interact. energy: 1.588 local terms energy: -249.713192 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -983.610410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.610410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.010411 (E_RNA) where: Base-Base interactions energy: -591.198 where: short stacking energy: -251.185 Base-Backbone interact. energy: 0.139 local terms energy: -271.950970 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -931.544598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.544598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.144598 (E_RNA) where: Base-Base interactions energy: -553.934 where: short stacking energy: -242.478 Base-Backbone interact. energy: -4.237 local terms energy: -250.973800 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -837.654145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.654145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.854145 (E_RNA) where: Base-Base interactions energy: -478.836 where: short stacking energy: -210.492 Base-Backbone interact. energy: -1.244 local terms energy: -238.774015 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -61.755 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -774.704358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.704358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.104358 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -194.737 Base-Backbone interact. energy: -0.217 local terms energy: -219.702874 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -779.510816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.510816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.710816 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -201.898 Base-Backbone interact. energy: -0.701 local terms energy: -227.818098 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -57.850 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -724.996180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.996180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.596180 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -188.894 Base-Backbone interact. energy: -0.355 local terms energy: -194.007900 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -684.861203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.861203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.261203 (E_RNA) where: Base-Base interactions energy: -366.517 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.624 local terms energy: -197.120296 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -669.128085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.128085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.728085 (E_RNA) where: Base-Base interactions energy: -365.615 where: short stacking energy: -163.526 Base-Backbone interact. energy: 0.432 local terms energy: -181.544529 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1030.059650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.059650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.459650 (E_RNA) where: Base-Base interactions energy: -632.879 where: short stacking energy: -288.338 Base-Backbone interact. energy: -0.111 local terms energy: -276.469246 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1000.191515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.191515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.191515 (E_RNA) where: Base-Base interactions energy: -621.505 where: short stacking energy: -249.095 Base-Backbone interact. energy: -0.111 local terms energy: -261.575570 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -967.044690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.044690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.244690 (E_RNA) where: Base-Base interactions energy: -579.358 where: short stacking energy: -251.154 Base-Backbone interact. energy: -1.405 local terms energy: -267.481839 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -56.684 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -69.380 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -931.572712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.572712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.972712 (E_RNA) where: Base-Base interactions energy: -568.177 where: short stacking energy: -241.422 Base-Backbone interact. energy: -0.857 local terms energy: -241.938836 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -853.670873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.670873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.070873 (E_RNA) where: Base-Base interactions energy: -483.992 where: short stacking energy: -244.256 Base-Backbone interact. energy: -0.353 local terms energy: -248.726353 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -777.435268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.435268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.635268 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -199.737 Base-Backbone interact. energy: -0.589 local terms energy: -236.356479 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -765.699714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.699714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.899714 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -208.604 Base-Backbone interact. energy: -0.321 local terms energy: -220.969841 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -749.642816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.642816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.842816 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -182.088 Base-Backbone interact. energy: -0.673 local terms energy: -206.833041 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -698.604111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.604111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.804111 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -160.691 Base-Backbone interact. energy: -1.708 local terms energy: -197.127086 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -670.540311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.540311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.540311 (E_RNA) where: Base-Base interactions energy: -368.508 where: short stacking energy: -153.925 Base-Backbone interact. energy: 1.568 local terms energy: -186.600761 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1022.193182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.193182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.793182 (E_RNA) where: Base-Base interactions energy: -612.644 where: short stacking energy: -288.019 Base-Backbone interact. energy: -0.954 local terms energy: -286.195130 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -80.671 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1008.556442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.556442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.356442 (E_RNA) where: Base-Base interactions energy: -625.756 where: short stacking energy: -254.477 Base-Backbone interact. energy: -3.081 local terms energy: -264.519607 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -986.650179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.650179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.050179 (E_RNA) where: Base-Base interactions energy: -591.703 where: short stacking energy: -284.243 Base-Backbone interact. energy: -1.062 local terms energy: -273.285197 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -945.033806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.033806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.633806 (E_RNA) where: Base-Base interactions energy: -561.983 where: short stacking energy: -260.199 Base-Backbone interact. energy: -1.677 local terms energy: -258.973145 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -830.057851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.057851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.657851 (E_RNA) where: Base-Base interactions energy: -475.926 where: short stacking energy: -216.146 Base-Backbone interact. energy: -0.895 local terms energy: -230.837264 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -57.175 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -799.635680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.635680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.235680 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -204.965 Base-Backbone interact. energy: 1.455 local terms energy: -239.331638 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -747.829144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.829144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.229144 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -188.652 Base-Backbone interact. energy: 2.190 local terms energy: -231.649632 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -741.527752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.527752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.927752 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -187.768 Base-Backbone interact. energy: 3.342 local terms energy: -191.095621 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -690.125176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.125176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725176 (E_RNA) where: Base-Base interactions energy: -369.887 where: short stacking energy: -167.958 Base-Backbone interact. energy: -1.383 local terms energy: -196.454814 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -675.585436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.585436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585436 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.620 local terms energy: -185.580082 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1020.349469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.349469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.749469 (E_RNA) where: Base-Base interactions energy: -613.269 where: short stacking energy: -273.824 Base-Backbone interact. energy: 0.197 local terms energy: -286.677995 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -77.767 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -995.555869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.555869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.955869 (E_RNA) where: Base-Base interactions energy: -607.135 where: short stacking energy: -276.207 Base-Backbone interact. energy: 0.635 local terms energy: -268.455947 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -78.077 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -981.961465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.961465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.961465 (E_RNA) where: Base-Base interactions energy: -617.115 where: short stacking energy: -248.967 Base-Backbone interact. energy: 0.533 local terms energy: -248.378957 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -950.623214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.623214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.023214 (E_RNA) where: Base-Base interactions energy: -586.369 where: short stacking energy: -253.856 Base-Backbone interact. energy: -2.202 local terms energy: -241.451776 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -832.501366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.501366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.101366 (E_RNA) where: Base-Base interactions energy: -465.833 where: short stacking energy: -207.451 Base-Backbone interact. energy: -0.168 local terms energy: -244.101011 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -803.495285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.495285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.695285 (E_RNA) where: Base-Base interactions energy: -458.966 where: short stacking energy: -213.682 Base-Backbone interact. energy: -0.332 local terms energy: -225.397208 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -747.226310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.226310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.826310 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -184.231 Base-Backbone interact. energy: -0.483 local terms energy: -215.301591 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -689.307711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.307711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907711 (E_RNA) where: Base-Base interactions energy: -365.265 where: short stacking energy: -163.891 Base-Backbone interact. energy: -1.778 local terms energy: -199.864510 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -710.715924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.715924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315924 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -181.893 Base-Backbone interact. energy: -0.707 local terms energy: -191.663050 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -686.999707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.999707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.999707 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.270 local terms energy: -186.069309 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1011.636955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.636955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.236955 (E_RNA) where: Base-Base interactions energy: -604.380 where: short stacking energy: -278.210 Base-Backbone interact. energy: -0.726 local terms energy: -284.131683 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -80.899 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -997.521750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.521750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.121750 (E_RNA) where: Base-Base interactions energy: -606.072 where: short stacking energy: -272.737 Base-Backbone interact. energy: -0.296 local terms energy: -268.753402 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -955.956771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.956771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.556771 (E_RNA) where: Base-Base interactions energy: -574.097 where: short stacking energy: -245.891 Base-Backbone interact. energy: 1.760 local terms energy: -261.219355 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -965.947082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.947082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.347082 (E_RNA) where: Base-Base interactions energy: -618.924 where: short stacking energy: -245.368 Base-Backbone interact. energy: -0.256 local terms energy: -235.167176 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -879.690394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.690394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.290394 (E_RNA) where: Base-Base interactions energy: -516.788 where: short stacking energy: -231.069 Base-Backbone interact. energy: 1.428 local terms energy: -241.930448 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -68.919 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -776.416481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.416481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.816481 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -189.456 Base-Backbone interact. energy: -0.367 local terms energy: -214.180203 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -752.214529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.214529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.614529 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -198.349 Base-Backbone interact. energy: -0.317 local terms energy: -209.403469 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -720.664085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.664085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.064085 (E_RNA) where: Base-Base interactions energy: -381.565 where: short stacking energy: -176.557 Base-Backbone interact. energy: 0.339 local terms energy: -218.838843 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -708.096651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.096651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896651 (E_RNA) where: Base-Base interactions energy: -396.649 where: short stacking energy: -176.359 Base-Backbone interact. energy: 3.161 local terms energy: -199.409140 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -705.081725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.081725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681725 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.436 local terms energy: -201.731016 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1025.999833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.999833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.199833 (E_RNA) where: Base-Base interactions energy: -617.349 where: short stacking energy: -283.350 Base-Backbone interact. energy: -2.338 local terms energy: -287.513149 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -77.126 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -980.402085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.402085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.802085 (E_RNA) where: Base-Base interactions energy: -587.464 where: short stacking energy: -263.952 Base-Backbone interact. energy: -3.400 local terms energy: -268.937795 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -992.134047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.134047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.534047 (E_RNA) where: Base-Base interactions energy: -596.299 where: short stacking energy: -279.664 Base-Backbone interact. energy: 0.406 local terms energy: -275.641272 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -83.472 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -974.004978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.004978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.004978 (E_RNA) where: Base-Base interactions energy: -603.028 where: short stacking energy: -237.969 Base-Backbone interact. energy: -2.321 local terms energy: -251.655449 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -911.054854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.054854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.654854 (E_RNA) where: Base-Base interactions energy: -550.735 where: short stacking energy: -237.444 Base-Backbone interact. energy: -1.684 local terms energy: -236.235133 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -768.756572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.756572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.956572 (E_RNA) where: Base-Base interactions energy: -432.113 where: short stacking energy: -203.889 Base-Backbone interact. energy: -0.176 local terms energy: -217.666917 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -765.182356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.182356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.582356 (E_RNA) where: Base-Base interactions energy: -406.045 where: short stacking energy: -181.785 Base-Backbone interact. energy: -0.962 local terms energy: -237.575671 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -710.205399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.205399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605399 (E_RNA) where: Base-Base interactions energy: -405.947 where: short stacking energy: -177.782 Base-Backbone interact. energy: 0.659 local terms energy: -184.317135 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -690.925445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.925445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.525445 (E_RNA) where: Base-Base interactions energy: -365.041 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.957 local terms energy: -202.527782 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -705.642283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.642283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.242283 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -171.177 Base-Backbone interact. energy: -1.091 local terms energy: -189.782685 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1015.458454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.458454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.058454 (E_RNA) where: Base-Base interactions energy: -608.777 where: short stacking energy: -263.752 Base-Backbone interact. energy: -0.283 local terms energy: -283.998715 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -73.651 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -987.487793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.487793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.887793 (E_RNA) where: Base-Base interactions energy: -600.031 where: short stacking energy: -252.304 Base-Backbone interact. energy: -0.582 local terms energy: -266.274826 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -67.219 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -981.924474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.924474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.524474 (E_RNA) where: Base-Base interactions energy: -596.580 where: short stacking energy: -264.638 Base-Backbone interact. energy: -0.812 local terms energy: -262.132391 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -75.870 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -937.361550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.361550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.561550 (E_RNA) where: Base-Base interactions energy: -596.554 where: short stacking energy: -226.026 Base-Backbone interact. energy: -3.869 local terms energy: -227.138481 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -868.356529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.356529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.756529 (E_RNA) where: Base-Base interactions energy: -519.155 where: short stacking energy: -222.190 Base-Backbone interact. energy: -0.326 local terms energy: -228.275959 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -63.274 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -779.974403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.974403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.574403 (E_RNA) where: Base-Base interactions energy: -457.776 where: short stacking energy: -225.445 Base-Backbone interact. energy: -0.645 local terms energy: -199.153314 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -726.099298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.099298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299298 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -178.352 Base-Backbone interact. energy: -0.439 local terms energy: -199.353138 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -749.053446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.053446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.453446 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.602 local terms energy: -227.832625 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -721.391943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.391943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791943 (E_RNA) where: Base-Base interactions energy: -396.136 where: short stacking energy: -185.185 Base-Backbone interact. energy: -0.385 local terms energy: -204.270308 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -679.481515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.481515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.881515 (E_RNA) where: Base-Base interactions energy: -362.135 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.883 local terms energy: -195.863449 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1015.541071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.541071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.141071 (E_RNA) where: Base-Base interactions energy: -610.582 where: short stacking energy: -264.724 Base-Backbone interact. energy: 0.636 local terms energy: -283.195937 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -78.281 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1002.293051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.293051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.893051 (E_RNA) where: Base-Base interactions energy: -595.200 where: short stacking energy: -280.977 Base-Backbone interact. energy: -1.562 local terms energy: -283.131228 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -66.337 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -80.422 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -979.709914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.709914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.309914 (E_RNA) where: Base-Base interactions energy: -594.393 where: short stacking energy: -251.412 Base-Backbone interact. energy: -1.478 local terms energy: -261.439145 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -951.501472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.501472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.901472 (E_RNA) where: Base-Base interactions energy: -594.343 where: short stacking energy: -237.980 Base-Backbone interact. energy: -0.148 local terms energy: -236.410804 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -868.130526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.130526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.730526 (E_RNA) where: Base-Base interactions energy: -506.108 where: short stacking energy: -225.751 Base-Backbone interact. energy: 3.165 local terms energy: -242.787641 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -821.914675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.914675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.514675 (E_RNA) where: Base-Base interactions energy: -450.945 where: short stacking energy: -230.195 Base-Backbone interact. energy: -1.080 local terms energy: -247.489964 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -740.856820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.856820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.056820 (E_RNA) where: Base-Base interactions energy: -407.440 where: short stacking energy: -200.146 Base-Backbone interact. energy: -2.150 local terms energy: -212.466560 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -767.733139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.733139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.133139 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -184.129 Base-Backbone interact. energy: 0.364 local terms energy: -219.041132 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -712.858218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.858218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258218 (E_RNA) where: Base-Base interactions energy: -389.175 where: short stacking energy: -175.924 Base-Backbone interact. energy: -1.094 local terms energy: -201.989525 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -694.326433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.326433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.926433 (E_RNA) where: Base-Base interactions energy: -371.643 where: short stacking energy: -166.472 Base-Backbone interact. energy: 1.300 local terms energy: -201.583805 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -998.797242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.797242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.397242 (E_RNA) where: Base-Base interactions energy: -600.395 where: short stacking energy: -264.959 Base-Backbone interact. energy: -1.002 local terms energy: -275.000259 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -72.903 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -985.203494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.203494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.603494 (E_RNA) where: Base-Base interactions energy: -590.024 where: short stacking energy: -257.057 Base-Backbone interact. energy: 1.763 local terms energy: -276.342883 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -77.440 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -976.573730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.573730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.173730 (E_RNA) where: Base-Base interactions energy: -600.319 where: short stacking energy: -266.297 Base-Backbone interact. energy: -1.487 local terms energy: -252.367824 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -947.042938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.042938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.842938 (E_RNA) where: Base-Base interactions energy: -592.774 where: short stacking energy: -236.069 Base-Backbone interact. energy: 1.326 local terms energy: -240.394681 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -873.091376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.091376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.491376 (E_RNA) where: Base-Base interactions energy: -518.568 where: short stacking energy: -240.395 Base-Backbone interact. energy: 0.709 local terms energy: -234.632955 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -782.163944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.163944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.963944 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -183.545 Base-Backbone interact. energy: -0.157 local terms energy: -224.759741 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -773.066854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.066854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.266854 (E_RNA) where: Base-Base interactions energy: -443.949 where: short stacking energy: -212.285 Base-Backbone interact. energy: 0.719 local terms energy: -211.037538 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -740.781640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.781640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.181640 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -212.882 Base-Backbone interact. energy: -0.224 local terms energy: -186.585420 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -716.697678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.697678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097678 (E_RNA) where: Base-Base interactions energy: -389.245 where: short stacking energy: -175.171 Base-Backbone interact. energy: 2.622 local terms energy: -209.474228 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -682.413921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.413921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413921 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -163.096 Base-Backbone interact. energy: -1.834 local terms energy: -193.438019 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1005.613835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.613835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.213835 (E_RNA) where: Base-Base interactions energy: -609.618 where: short stacking energy: -267.466 Base-Backbone interact. energy: -0.242 local terms energy: -273.353857 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -976.350821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.350821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.950821 (E_RNA) where: Base-Base interactions energy: -582.296 where: short stacking energy: -270.934 Base-Backbone interact. energy: 0.037 local terms energy: -271.691870 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -72.959 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -964.174041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.174041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.774041 (E_RNA) where: Base-Base interactions energy: -579.303 where: short stacking energy: -246.630 Base-Backbone interact. energy: -2.026 local terms energy: -260.444375 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -938.151251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.151251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.951251 (E_RNA) where: Base-Base interactions energy: -592.704 where: short stacking energy: -234.262 Base-Backbone interact. energy: -3.034 local terms energy: -227.213887 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -61.022 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -861.196754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.196754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.796754 (E_RNA) where: Base-Base interactions energy: -507.666 where: short stacking energy: -236.817 Base-Backbone interact. energy: 0.578 local terms energy: -231.708916 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -776.449259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.449259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.049259 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -203.383 Base-Backbone interact. energy: -2.046 local terms energy: -229.182470 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -759.865976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.865976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.665976 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -200.180 Base-Backbone interact. energy: 2.863 local terms energy: -228.546156 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -757.025813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.025813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.025813 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -187.098 Base-Backbone interact. energy: 3.368 local terms energy: -225.409158 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -717.866775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.866775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.066775 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -177.729 Base-Backbone interact. energy: 0.729 local terms energy: -201.497831 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -693.251216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.251216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.851216 (E_RNA) where: Base-Base interactions energy: -368.369 where: short stacking energy: -156.164 Base-Backbone interact. energy: -1.646 local terms energy: -200.836234 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1005.938997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.938997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.538997 (E_RNA) where: Base-Base interactions energy: -605.458 where: short stacking energy: -266.619 Base-Backbone interact. energy: -0.077 local terms energy: -278.004287 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1008.322468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.322468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.922468 (E_RNA) where: Base-Base interactions energy: -588.450 where: short stacking energy: -282.242 Base-Backbone interact. energy: -0.384 local terms energy: -297.087966 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -81.694 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -955.579855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.579855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.179855 (E_RNA) where: Base-Base interactions energy: -580.862 where: short stacking energy: -223.092 Base-Backbone interact. energy: -2.099 local terms energy: -250.218354 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -926.967367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.967367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.967367 (E_RNA) where: Base-Base interactions energy: -571.752 where: short stacking energy: -232.456 Base-Backbone interact. energy: -1.218 local terms energy: -236.997211 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -845.265455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.265455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.665455 (E_RNA) where: Base-Base interactions energy: -484.876 where: short stacking energy: -235.910 Base-Backbone interact. energy: 0.241 local terms energy: -240.030678 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -782.932511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.932511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.132511 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -213.115 Base-Backbone interact. energy: -0.609 local terms energy: -222.867823 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -738.126806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.126806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.726806 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -188.456 Base-Backbone interact. energy: -0.469 local terms energy: -206.142962 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -742.948987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.948987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.148987 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -193.926 Base-Backbone interact. energy: 0.123 local terms energy: -206.793784 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -728.811098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.811098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.811098 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -193.532 Base-Backbone interact. energy: -1.130 local terms energy: -195.957984 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -689.292293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.292293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292293 (E_RNA) where: Base-Base interactions energy: -377.354 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.471 local terms energy: -194.467849 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1006.563872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.563872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.963872 (E_RNA) where: Base-Base interactions energy: -602.675 where: short stacking energy: -270.969 Base-Backbone interact. energy: -0.119 local terms energy: -283.170426 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -78.774 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1006.087912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.087912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.687912 (E_RNA) where: Base-Base interactions energy: -608.708 where: short stacking energy: -294.053 Base-Backbone interact. energy: -0.244 local terms energy: -274.736225 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -964.529734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.529734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.129734 (E_RNA) where: Base-Base interactions energy: -593.704 where: short stacking energy: -232.048 Base-Backbone interact. energy: -1.109 local terms energy: -247.317113 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -56.340 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -927.206812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.206812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.006812 (E_RNA) where: Base-Base interactions energy: -574.575 where: short stacking energy: -229.959 Base-Backbone interact. energy: 0.292 local terms energy: -237.723820 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -64.941 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -870.343750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.343750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.743750 (E_RNA) where: Base-Base interactions energy: -498.541 where: short stacking energy: -232.008 Base-Backbone interact. energy: -0.049 local terms energy: -251.153961 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -808.344194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.344194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.744194 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -207.628 Base-Backbone interact. energy: -0.770 local terms energy: -240.290581 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -780.811907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.811907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.211907 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -209.066 Base-Backbone interact. energy: -0.906 local terms energy: -229.819602 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -58.733 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -768.943303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.943303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.143303 (E_RNA) where: Base-Base interactions energy: -456.881 where: short stacking energy: -205.990 Base-Backbone interact. energy: 2.363 local terms energy: -195.625681 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -728.230524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.230524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.430524 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.280 local terms energy: -194.167240 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -690.396468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.396468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.596468 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -166.745 Base-Backbone interact. energy: -1.072 local terms energy: -176.502201 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1002.195939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.195939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.795939 (E_RNA) where: Base-Base interactions energy: -601.851 where: short stacking energy: -261.036 Base-Backbone interact. energy: 5.261 local terms energy: -283.206015 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -78.241 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1014.619842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.619842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.019842 (E_RNA) where: Base-Base interactions energy: -600.788 where: short stacking energy: -282.357 Base-Backbone interact. energy: -0.856 local terms energy: -292.375950 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -80.942 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -961.451504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.451504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.851504 (E_RNA) where: Base-Base interactions energy: -585.314 where: short stacking energy: -258.216 Base-Backbone interact. energy: 2.563 local terms energy: -258.100820 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -932.836885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.836885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.236885 (E_RNA) where: Base-Base interactions energy: -576.957 where: short stacking energy: -230.922 Base-Backbone interact. energy: -0.648 local terms energy: -243.631853 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -59.339 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -832.094275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.094275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.694275 (E_RNA) where: Base-Base interactions energy: -456.580 where: short stacking energy: -212.127 Base-Backbone interact. energy: -0.290 local terms energy: -252.824438 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -805.901107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.901107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.501107 (E_RNA) where: Base-Base interactions energy: -468.337 where: short stacking energy: -205.355 Base-Backbone interact. energy: -0.803 local terms energy: -214.360736 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -774.773896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.773896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.173896 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -191.664 Base-Backbone interact. energy: 2.870 local terms energy: -226.423563 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -739.057669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.057669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.657669 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -180.728 Base-Backbone interact. energy: -1.750 local terms energy: -212.845066 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -726.810421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.810421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.010421 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -174.712 Base-Backbone interact. energy: 0.028 local terms energy: -185.654226 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -680.143955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.143955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.343955 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -150.625 Base-Backbone interact. energy: -1.019 local terms energy: -194.182648 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1004.223538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.223538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.823538 (E_RNA) where: Base-Base interactions energy: -598.557 where: short stacking energy: -269.164 Base-Backbone interact. energy: 0.595 local terms energy: -283.861184 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -63.032 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -75.893 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -995.445677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.445677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.045677 (E_RNA) where: Base-Base interactions energy: -605.338 where: short stacking energy: -284.046 Base-Backbone interact. energy: -0.036 local terms energy: -267.672006 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -959.496225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.496225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.096225 (E_RNA) where: Base-Base interactions energy: -578.968 where: short stacking energy: -249.971 Base-Backbone interact. energy: -1.845 local terms energy: -256.283370 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -65.669 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -925.829516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.829516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.429516 (E_RNA) where: Base-Base interactions energy: -567.029 where: short stacking energy: -233.164 Base-Backbone interact. energy: 1.699 local terms energy: -247.099703 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -56.574 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -844.525350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.525350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.125350 (E_RNA) where: Base-Base interactions energy: -484.187 where: short stacking energy: -218.843 Base-Backbone interact. energy: 1.160 local terms energy: -239.098164 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -856.652014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.652014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.652014 (E_RNA) where: Base-Base interactions energy: -498.924 where: short stacking energy: -224.031 Base-Backbone interact. energy: -1.377 local terms energy: -239.350891 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -748.290041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.290041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.490041 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -185.723 Base-Backbone interact. energy: -0.203 local terms energy: -212.108107 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -740.269847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.269847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.869847 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -207.799 Base-Backbone interact. energy: -0.918 local terms energy: -196.842735 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -730.120408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.120408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.120408 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.804 local terms energy: -197.295950 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -676.912398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.912398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.312398 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -166.331 Base-Backbone interact. energy: -1.799 local terms energy: -173.550913 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1002.870645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.870645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.470645 (E_RNA) where: Base-Base interactions energy: -612.829 where: short stacking energy: -269.926 Base-Backbone interact. energy: -0.810 local terms energy: -266.831260 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -982.261377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.261377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.861377 (E_RNA) where: Base-Base interactions energy: -580.846 where: short stacking energy: -272.066 Base-Backbone interact. energy: -0.136 local terms energy: -278.878822 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -77.559 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -963.814646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.814646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.414646 (E_RNA) where: Base-Base interactions energy: -584.452 where: short stacking energy: -242.966 Base-Backbone interact. energy: -1.442 local terms energy: -255.520432 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -926.126401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.126401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.126401 (E_RNA) where: Base-Base interactions energy: -556.640 where: short stacking energy: -222.397 Base-Backbone interact. energy: 0.837 local terms energy: -253.323670 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -882.646484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.646484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.046484 (E_RNA) where: Base-Base interactions energy: -518.934 where: short stacking energy: -232.831 Base-Backbone interact. energy: -0.405 local terms energy: -242.707840 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -828.470691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.470691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.070691 (E_RNA) where: Base-Base interactions energy: -459.471 where: short stacking energy: -217.965 Base-Backbone interact. energy: 0.272 local terms energy: -246.871875 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -754.505032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.505032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.105032 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -197.537 Base-Backbone interact. energy: -1.875 local terms energy: -218.353998 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -714.612631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.612631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.012631 (E_RNA) where: Base-Base interactions energy: -381.483 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.961 local terms energy: -211.568995 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -711.149083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.149083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349083 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -177.797 Base-Backbone interact. energy: 0.506 local terms energy: -183.744306 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -667.904673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.904673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904673 (E_RNA) where: Base-Base interactions energy: -372.237 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.618 local terms energy: -178.049786 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)